1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one

C25H21F5N4O2 — CID 139333917

IUPAC1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCOc1nccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C25H21F5N4O2/c1-36-23-22-20(9-11-31-23)34(16-10-12-32(14-16)21-18(26)7-4-8-19(21)27)24(35)33(22)13-15-5-2-3-6-17(15)25(28,29)30/h2-9,11,16H,10,12-14H2,1H3
InChIKeyQLJFYMMZOFFJMU-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.00
Rot. Bonds5

About 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one

1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 139333917) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID139333917
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC Name1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCOc1nccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C25H21F5N4O2/c1-36-23-22-20(9-11-31-23)34(16-10-12-32(14-16)21-18(26)7-4-8-19(21)27)24(35)33(22)13-15-5-2-3-6-17(15)25(28,29)30/h2-9,11,16H,10,12-14H2,1H3
InChIKeyQLJFYMMZOFFJMU-UHFFFAOYSA-N
XLogP5.00
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[[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
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
4-methoxy-1-[1-[2-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 155253732
1-[1-(2-cyano-6-fluorophenyl)pyrrolidin-3-yl]-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155253785
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
3-fluoro-2-[(3R)-3-[4-methoxy-3-[(3-methoxypyrazin-2-yl)methyl]-2-oxobenzimidazol-1-yl]pyrrolidin-1-yl]benzonitrile
CID 139333966
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one (CID 139333917) is 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one is COc1nccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is QLJFYMMZOFFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-36-23-22-20(9-11-31-23)34(16-10-12-32(14-16)21-18(26)7-4-8-19(21)27)24(35)33(22)13-15-5-2-3-6-17(15)25(28,29)30/h2-9,11,16H,10,12-14H2,1H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one?
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 504.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 139333917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).