Chemical Components in the PDB

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4GF : Summary

Code

4GF

One-letter code

X

Molecule name

N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2 N-[2-(4-cyclopropyl-2-fluoranyl-phenyl)-5-(1-propan-2-ylpiperidin-4-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C27 H30 F N7 O

Formal charge

0

Molecular weight

487.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
SMILES CACTVS 3.385 CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
SMILES OpenEye OEToolkits 1.9.2 CC(C)N1CCC(CC1)c2cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5nccc6
Canonical SMILES CACTVS 3.385 CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)N1CCC(CC1)c2cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5nccc6

IUPAC InChI

InChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)

IUPAC InChI key

AUKFLCXWCUBZOW-UHFFFAOYSA-N
4GF

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned