Chemical Components in the PDB

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Y7W : Summary

Code

Y7W

One-letter code

X

Molecule name

pirtobrutinib

Synonyms

5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.7 5-azanyl-3-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-1-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]pyrazole-4-carboxamide

Formula

C22 H21 F4 N5 O3

Formal charge

0

Molecular weight

479.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
SMILES CACTVS 3.385 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(N)c3C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
Canonical SMILES CACTVS 3.385 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N

IUPAC InChI

InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

IUPAC InChI key

FWZAWAUZXYCBKZ-NSHDSACASA-N
Y7W

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-11

Last modified at

2023-02-24

Status

Released

Obsoleted

Not Assigned