5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C22H19F6N5OS — CID 130330958

IUPAC5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C22H19F6N5OS/c1-4-35-15-9-14-12(30-20(31(14)2)22(26,27)28)7-11(15)18-29-13-8-16(21(23,24)25)33(10-5-6-10)19(34)17(13)32(18)3/h7-10H,4-6H2,1-3H3
InChIKeyNCCICYIAIUBRCO-UHFFFAOYSA-N
MW515.48 g/mol
LogP5.77
Rot. Bonds4

About 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 130330958) has the molecular formula C22H19F6N5OS and a molecular weight of 515.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID130330958
Molecular FormulaC22H19F6N5OS
Molecular Weight515.48 g/mol
Exact Mass515.12
IUPAC Name5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n1C)nc(C(F)(F)F)n2C
InChIInChI=1S/C22H19F6N5OS/c1-4-35-15-9-14-12(30-20(31(14)2)22(26,27)28)7-11(15)18-29-13-8-16(21(23,24)25)33(10-5-6-10)19(34)17(13)32(18)3/h7-10H,4-6H2,1-3H3
InChIKeyNCCICYIAIUBRCO-UHFFFAOYSA-N
XLogP5.77
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-2-[3-ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 129184245
2-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 167035199
2-(6-amino-5-bromo-3-ethylsulfinyl-2-pyridinyl)-5-cyclopropyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 155172215
5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936436
5-cyclopropyl-2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 129183411
4-amino-1-cyclopropyl-3-[1-[1,6-dimethyl-2-(trifluoromethyl)benzimidazol-5-yl]ethenyl-methylamino]-6-(trifluoromethyl)pyridin-2-one
CID 130330967
5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 134450548
2-(5-cyclopropyl-2-ethylsulfanylphenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430797
2-[4-[5-cyclopropyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonylphenyl]-2-methylpropanenitrile;2-[6-[7-(difluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile;2-[6-[7-(difluoromethylsulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-methylpropanenitrile;2-[4-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonylphenyl]-2-methylpropanenitrile;2-[5-ethylsulfanyl-6-[3-methyl-4-oxo-5-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile;2-[5-ethylsulfonyl-6-[3-methyl-4-oxo-5-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile;2-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 160748747
1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 167506803
1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137380193
2,3,5-trimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 166152799

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 130330958) is 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)n(C4CC4)c(=O)c3n1C)nc(C(F)(F)F)n2C.
What is the InChIKey of 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is NCCICYIAIUBRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5OS/c1-4-35-15-9-14-12(30-20(31(14)2)22(26,27)28)7-11(15)18-29-13-8-16(21(23,24)25)33(10-5-6-10)19(34)17(13)32(18)3/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 515.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[6-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 130330958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).