N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide

C20H18F3N5O4S2 — CID 175370853

IUPACN-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1nc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1C
InChIInChI=1S/C20H18F3N5O4S2/c1-3-33(29,30)16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(4-5-15(14)28(18)2)27-34(31,32)20(21,22)23/h4-5,8-10,27H,3,6-7H2,1-2H3
InChIKeyBJKUBPCPMXCNEP-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.25
Rot. Bonds6

About N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 175370853) has the molecular formula C20H18F3N5O4S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID175370853
Molecular FormulaC20H18F3N5O4S2
Molecular Weight513.52 g/mol
Exact Mass513.08
IUPAC NameN-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1nc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1C
InChIInChI=1S/C20H18F3N5O4S2/c1-3-33(29,30)16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(4-5-15(14)28(18)2)27-34(31,32)20(21,22)23/h4-5,8-10,27H,3,6-7H2,1-2H3
InChIKeyBJKUBPCPMXCNEP-UHFFFAOYSA-N
XLogP3.25
TPSA134.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272296
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
CID 167506917
1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 142548124
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 168853832
2-ethyl-2-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]butanenitrile
CID 142414423
1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691055
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 142621010
1-(6-amino-5-ethylsulfonyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 162100523
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-hydroxy-2-methylpropanamide
CID 142621003
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
1-(5-ethylsulfonyl-6-hydrazinyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 156641596
2-(5-ethylsulfonylpyrimidin-4-yl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 57345405

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 175370853) is N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1nc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1C.
What is the InChIKey of N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BJKUBPCPMXCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S2/c1-3-33(29,30)16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(4-5-15(14)28(18)2)27-34(31,32)20(21,22)23/h4-5,8-10,27H,3,6-7H2,1-2H3.
What are the key properties of N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 513.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 175370853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).