methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate

C21H14F3N3O4 — CID 163241902

IUPACmethyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H14F3N3O4/c1-30-19(28)12-9-17-18(25-11-12)27(15-3-2-4-16(10-15)31-20(23)24)21(29)26(17)14-7-5-13(22)6-8-14/h2-11,20H,1H3
InChIKeyPQOMRWIJXGIZJX-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.70
Rot. Bonds5

About methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate

methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 163241902) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
PubChem CID163241902
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Namemethyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1
InChIInChI=1S/C21H14F3N3O4/c1-30-19(28)12-9-17-18(25-11-12)27(15-3-2-4-16(10-15)31-20(23)24)21(29)26(17)14-7-5-13(22)6-8-14/h2-11,20H,1H3
InChIKeyPQOMRWIJXGIZJX-UHFFFAOYSA-N
XLogP3.70
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
CID 164735018
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061
methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 163242217
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
CID 163242126
methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
CID 163242205
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735083
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
methyl 3-(4-fluorophenyl)-2-oxo-1H-benzimidazole-5-carboxylate
CID 164735105
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 95099108
6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 165060744

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate (CID 163241902) is methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(c1)n(-c1ccc(F)cc1)c(=O)n2-c1cccc(OC(F)F)c1.
What is the InChIKey of methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is PQOMRWIJXGIZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c1-30-19(28)12-9-17-18(25-11-12)27(15-3-2-4-16(10-15)31-20(23)24)21(29)26(17)14-7-5-13(22)6-8-14/h2-11,20H,1H3.
What are the key properties of methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate?
methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 429.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 163241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).