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XVI : Summary
Code ![](/pdbe/static/images/help.png)
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XVI
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H21 F3 N4 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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458.433 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)NC4CC4F)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(cc(OC(F)F)c1C(=O)N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BDTLFPRHEXLZDV-JKSUJKDBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (33 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2023-11-14
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Last modified at ![](/pdbe/static/images/help.png)
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2024-03-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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