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Summary Geometry Related PDB entries

IO7

Summary

Name:	4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
Formula:	C14 H16 F2 N6 O2
Formal charge:	0
Formula weight:	338.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-(azetidin-1-ylcarbonyl)-~{N}-[1-[2,2-bis(fluoranyl)ethyl]pyrazol-3-yl]-2-methyl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn(CC(F)F)n1)N1CCC1
InChI	InChI	1.03	InChI=1S/C14H16F2N6O2/c1-20-12(9(7-17-20)14(24)21-4-2-5-21)13(23)18-11-3-6-22(19-11)8-10(15)16/h3,6-7,10H,2,4-5,8H2,1H3,(H,18,19,23)
InChIKey	InChI	1.03	OVCHQOHIOZNBKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
SMILES	CACTVS	3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F

223532

PDB entries from 2024-08-07

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