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Summary Geometry Related PDB entries

7OV

Summary

Name:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone
Formula:	C18 H15 F3 I N5 O
Formal charge:	0
Formula weight:	501.244 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone
OpenEye OEToolkits	2.0.6	[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluoranyl-3-iodanyl-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c1ncnn1c(C3CC(F)(CN(C(c2cc(c(F)cc2)I)=O)C3)F)cc4C
InChI	InChI	1.03	InChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
InChIKey	InChI	1.03	BCKWAMYDZGLZLN-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1
SMILES	CACTVS	3.385	Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)I)F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)I)F)(F)F

221716

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