6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H13F3N4OS — CID 11838593

IUPAC6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccco4)cc(C(F)(F)F)c3C#N)[nH]c2c1
InChIInChI=1S/C20H13F3N4OS/c1-11-4-5-14-15(7-11)26-18(25-14)10-29-19-12(9-24)13(20(21,22)23)8-16(27-19)17-3-2-6-28-17/h2-8H,10H2,1H3,(H,25,26)
InChIKeyCDEFFERWONZFLH-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.71
Rot. Bonds4

About 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11838593) has the molecular formula C20H13F3N4OS and a molecular weight of 414.41 g/mol. Its IUPAC name is 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11838593
Molecular FormulaC20H13F3N4OS
Molecular Weight414.41 g/mol
Exact Mass414.08
IUPAC Name6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccco4)cc(C(F)(F)F)c3C#N)[nH]c2c1
InChIInChI=1S/C20H13F3N4OS/c1-11-4-5-14-15(7-11)26-18(25-14)10-29-19-12(9-24)13(20(21,22)23)8-16(27-19)17-3-2-6-28-17/h2-8H,10H2,1H3,(H,25,26)
InChIKeyCDEFFERWONZFLH-UHFFFAOYSA-N
XLogP5.71
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11838593) is 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc2nc(CSc3nc(-c4ccco4)cc(C(F)(F)F)c3C#N)[nH]c2c1.
What is the InChIKey of 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CDEFFERWONZFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4OS/c1-11-4-5-14-15(7-11)26-18(25-14)10-29-19-12(9-24)13(20(21,22)23)8-16(27-19)17-3-2-6-28-17/h2-8H,10H2,1H3,(H,25,26).
What are the key properties of 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 414.41 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11838593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).