3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one

C21H24FN5O3S — CID 18334782

IUPAC3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)n1c(=O)n(Cc2nc3cc(F)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIInChI=1S/C21H24FN5O3S/c1-14(2)27-18-7-8-23-12-19(18)26(21(27)28)13-20-24-16-11-15(22)5-6-17(16)25(20)9-4-10-31(3,29)30/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyXHDPKBSKTZQUAP-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.75
Rot. Bonds7

About 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one

3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one (PubChem CID 18334782) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
PubChem CID18334782
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)n1c(=O)n(Cc2nc3cc(F)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIInChI=1S/C21H24FN5O3S/c1-14(2)27-18-7-8-23-12-19(18)26(21(27)28)13-20-24-16-11-15(22)5-6-17(16)25(20)9-4-10-31(3,29)30/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyXHDPKBSKTZQUAP-UHFFFAOYSA-N
XLogP2.75
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one 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

1-Cyclopropyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 6478034
2-Methyl-N-{2-[4-(Methylsulfonyl)piperidin-1-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 91971390
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide
CID 52940837
3-[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]propane-1-sulfonic acid
CID 15956461
4-[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]butane-1-sulfonic acid
CID 15956462
Bms 433771
CID 500516
4-[2-[(2-Oxo-3-prop-1-en-2-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 9951365
5-[3-[[1-(3-Methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile
CID 11476826
4-[2-[(1-Cyclobutyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334710
4-[2-[(1-Cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334715
4-[2-[[1-(Cyclopropylmethyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 18334725

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one (CID 18334782) is 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one is CC(C)n1c(=O)n(Cc2nc3cc(F)ccc3n2CCCS(C)(=O)=O)c2cnccc21.
What is the InChIKey of 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The InChIKey is XHDPKBSKTZQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-14(2)27-18-7-8-23-12-19(18)26(21(27)28)13-20-24-16-11-15(22)5-6-17(16)25(20)9-4-10-31(3,29)30/h5-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one has a molecular weight of 445.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).