3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile

C25H23FN6O3 — CID 139333966

IUPAC3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
SMILESCOc1nccnc1Cn1c(=O)n([C@@H]2CCN(c3c(F)cccc3C#N)C2)c2cccc(OC)c21
InChIInChI=1S/C25H23FN6O3/c1-34-21-8-4-7-20-23(21)31(15-19-24(35-2)29-11-10-28-19)25(33)32(20)17-9-12-30(14-17)22-16(13-27)5-3-6-18(22)26/h3-8,10-11,17H,9,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyVLTKRHIQBNMPAV-QGZVFWFLSA-N
MW474.50 g/mol
LogP3.12
Rot. Bonds6

About 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile

3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile (PubChem CID 139333966) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
PubChem CID139333966
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
SMILESCOc1nccnc1Cn1c(=O)n([C@@H]2CCN(c3c(F)cccc3C#N)C2)c2cccc(OC)c21
InChIInChI=1S/C25H23FN6O3/c1-34-21-8-4-7-20-23(21)31(15-19-24(35-2)29-11-10-28-19)25(33)32(20)17-9-12-30(14-17)22-16(13-27)5-3-6-18(22)26/h3-8,10-11,17H,9,12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyVLTKRHIQBNMPAV-QGZVFWFLSA-N
XLogP3.12
TPSA98.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139332235
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917
1-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[(4-propan-2-ylpyrimidin-5-yl)methyl]benzimidazol-2-one
CID 139331609
1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155253785
1-[1-[2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-fluorophenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139329846
1-[1-(2-fluoro-6-methylphenyl)piperidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139331605
1-[(3R)-1-[2-fluoro-6-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623704
1-[(3R)-1-[2-fluoro-6-[1-(3-methoxyazetidin-1-yl)ethyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 151044192
1-[(3R)-1-[2-fluoro-6-[(1-methoxypropan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623717
1-[(3R)-1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
CID 142623715
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623750
1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(oxetan-3-yloxy)phenyl]methyl]benzimidazol-2-one
CID 142623799

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile (CID 139333966) is 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile is COc1nccnc1Cn1c(=O)n([C@@H]2CCN(c3c(F)cccc3C#N)C2)c2cccc(OC)c21.
What is the InChIKey of 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is VLTKRHIQBNMPAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-34-21-8-4-7-20-23(21)31(15-19-24(35-2)29-11-10-28-19)25(33)32(20)17-9-12-30(14-17)22-16(13-27)5-3-6-18(22)26/h3-8,10-11,17H,9,12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile?
3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 474.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 139333966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).