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Summary Geometry Related PDB entries

5FF

Summary

Name:	(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C24 H25 F3 N4 O2
Formal charge:	0
Formula weight:	458.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4
InChI	InChI	1.03	InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1
InChIKey	InChI	1.03	YSDVNFWVVPHGFX-RTWAWAEBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F
SMILES	CACTVS	3.385	CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F

222624

PDB entries from 2024-07-17

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