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Summary Geometry Related PDB entries

G59

Summary

Name:	(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C23 H25 F N4 O
Formal charge:	0
Formula weight:	392.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	1.9.2	(5R,7R)-5-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
InChIKey	InChI	1.03	CVQMYJIZDVAJAR-QVKFZJNVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
SMILES	CACTVS	3.385	CCc1ccc(cc1)[CH]2C[CH](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
SMILES	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C

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PDB entries from 2024-07-17

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