1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine

C23H22F2N4O2S — CID 71044353

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine
SMILESCc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3n2Cc2ccccc2C(C)(F)F)cn1
InChIInChI=1S/C23H22F2N4O2S/c1-15-8-9-17(13-26-15)27-22-28-20-12-18(32(3,30)31)10-11-21(20)29(22)14-16-6-4-5-7-19(16)23(2,24)25/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyBRTRJISVWURYHE-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.05
Rot. Bonds6

About 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine

1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine (PubChem CID 71044353) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine
PubChem CID71044353
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine
SMILESCc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3n2Cc2ccccc2C(C)(F)F)cn1
InChIInChI=1S/C23H22F2N4O2S/c1-15-8-9-17(13-26-15)27-22-28-20-12-18(32(3,30)31)10-11-21(20)29(22)14-16-6-4-5-7-19(16)23(2,24)25/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyBRTRJISVWURYHE-UHFFFAOYSA-N
XLogP5.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine (CID 71044353) is 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine is Cc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3n2Cc2ccccc2C(C)(F)F)cn1.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine?
The InChIKey is BRTRJISVWURYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-15-8-9-17(13-26-15)27-22-28-20-12-18(32(3,30)31)10-11-21(20)29(22)14-16-6-4-5-7-19(16)23(2,24)25/h4-13H,14H2,1-3H3,(H,27,28).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine?
1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine has a molecular weight of 456.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]methyl]-N-(6-methyl-3-pyridinyl)-5-methylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 71044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).