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Summary Geometry Related PDB entries

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Summary

Name:	N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C18 H13 Cl F2 N6 O2
Formal charge:	0
Formula weight:	418.785 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[2-[bis(fluoranyl)methoxy]-5-chloranyl-phenyl]-1-methyl-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChI	InChI	1.03	InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
InChIKey	InChI	1.03	CJXPNZXEEPSZHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F
SMILES	CACTVS	3.385	Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4cc(Cl)ccc4OC(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2cc(ccc2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2cc(ccc2OC(F)F)Cl)NC(=O)c3cnn4c3nccc4

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数据于2024-07-17公开中

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