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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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).