1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H15F2N3OS — CID 7224961

IUPAC1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(S[C@H](C)C(=O)c2ccc(F)c(F)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H15F2N3OS/c1-12-9-20(29-13(2)21(28)14-7-8-16(23)17(24)10-14)27-19-6-4-3-5-18(19)26-22(27)15(12)11-25/h3-10,13H,1-2H3/t13-/m1/s1
InChIKeyRFBFNQSUQICURH-CYBMUJFWSA-N
MW407.45 g/mol
LogP5.31
Rot. Bonds4

About 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7224961) has the molecular formula C22H15F2N3OS and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7224961
Molecular FormulaC22H15F2N3OS
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(S[C@H](C)C(=O)c2ccc(F)c(F)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H15F2N3OS/c1-12-9-20(29-13(2)21(28)14-7-8-16(23)17(24)10-14)27-19-6-4-3-5-18(19)26-22(27)15(12)11-25/h3-10,13H,1-2H3/t13-/m1/s1
InChIKeyRFBFNQSUQICURH-CYBMUJFWSA-N
XLogP5.31
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoyl]phenyl]methanesulfonamide
CID 41037826
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
CID 94034200
(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 51931551
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7160898
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-benzylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3824744
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
1-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224943
3-methyl-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7224950
N-(3-chloro-4-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 3881735

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7224961) is 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(S[C@H](C)C(=O)c2ccc(F)c(F)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RFBFNQSUQICURH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H15F2N3OS/c1-12-9-20(29-13(2)21(28)14-7-8-16(23)17(24)10-14)27-19-6-4-3-5-18(19)26-22(27)15(12)11-25/h3-10,13H,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 407.45 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7224961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).