1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

C20H17F3N4OS — CID 142548124

IUPAC1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C20H17F3N4OS/c1-3-29-16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(28-20(21,22)23)4-5-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyROFVWDLRBCHLEK-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.20
Rot. Bonds5

About 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 142548124) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID142548124
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C20H17F3N4OS/c1-3-29-16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(28-20(21,22)23)4-5-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyROFVWDLRBCHLEK-UHFFFAOYSA-N
XLogP5.20
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
CID 146269029
1-[4-[6-(1,1-difluoroethylsulfanyl)-3-methylimidazo[4,5-c]pyridin-2-yl]-3-ethylsulfanylphenyl]cyclopropane-1-carbonitrile
CID 153372135
N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 175370853
2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]propanenitrile
CID 150882893
1-(5-ethylsulfanyl-6-fluoro-3-pyridinyl)cyclopropane-1-carbonitrile
CID 152893427
3-ethyl-2-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]pyridine-4-sulfonic acid
CID 151248574
1-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 138533755
1-(6-chloro-5-ethylsulfanyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 146231680
1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 157038121

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 142548124) is 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is ROFVWDLRBCHLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-3-29-16-8-12(19(11-24)6-7-19)10-25-17(16)18-26-14-9-13(28-20(21,22)23)4-5-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 418.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142548124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).