1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile

C21H20F2N4S — CID 146272296

IUPAC1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(C(C)(F)F)ccc2n1C
InChIInChI=1S/C21H20F2N4S/c1-4-28-17-10-14(21(12-24)7-8-21)11-25-18(17)19-26-15-9-13(20(2,22)23)5-6-16(15)27(19)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyXGEKVLNXCXZPBK-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.41
Rot. Bonds5

About 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 146272296) has the molecular formula C21H20F2N4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID146272296
Molecular FormulaC21H20F2N4S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(C(C)(F)F)ccc2n1C
InChIInChI=1S/C21H20F2N4S/c1-4-28-17-10-14(21(12-24)7-8-21)11-25-18(17)19-26-15-9-13(20(2,22)23)5-6-16(15)27(19)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyXGEKVLNXCXZPBK-UHFFFAOYSA-N
XLogP5.41
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylsulfanyl-6-[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 142548124
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
1-(5-ethylsulfanyl-6-fluoro-3-pyridinyl)cyclopropane-1-carbonitrile
CID 152893427
5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1-methylbenzimidazole
CID 90275847
1-(6-chloro-5-ethylsulfanyl-3-pyridinyl)cyclopropane-1-carbonitrile
CID 146231680
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
CID 167506917
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-[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-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile (CID 146272296) is 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)cnc1-c1nc2cc(C(C)(F)F)ccc2n1C.
What is the InChIKey of 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is XGEKVLNXCXZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4S/c1-4-28-17-10-14(21(12-24)7-8-21)11-25-18(17)19-26-15-9-13(20(2,22)23)5-6-16(15)27(19)3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 398.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146272296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).