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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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).