A1A5P

6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one

Created:	2024-09-10
Last modified:	2025-01-29

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1 entries where A1A5P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	11

2D diagram of A1A5P

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Chemical Component Summary
Name	6-cyclopropyl-2,4-dimethyl-3-{[4-(trifluoromethyl)phenyl]methyl}-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
Systematic Name (OpenEye OEToolkits)	6-cyclopropyl-2,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-one
Formula	C₁₉ H₁₈ F₃ N₃ O
Molecular Weight	361.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1)Cc1c2C(C)=CN(C(=O)c2nn1C)C1CC1
SMILES	CACTVS	3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)(F)F)C4CC4
Canonical SMILES	CACTVS	3.385	Cn1nc2C(=O)N(C=C(C)c2c1Cc3ccc(cc3)C(F)(F)F)C4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=CN(C(=O)c2c1c(n(n2)C)Cc3ccc(cc3)C(F)(F)F)C4CC4
InChI	InChI	1.06	InChI=1S/C19H18F3N3O/c1-11-10-25(14-7-8-14)18(26)17-16(11)15(24(2)23-17)9-12-3-5-13(6-4-12)19(20,21)22/h3-6,10,14H,7-9H2,1-2H3
InChIKey	InChI	1.06	SRPMRAXMAQMFJV-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.