3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

C28H21F3N6O3 — CID 139231962

IUPAC3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCOc1cccc(-n2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)nn2)c1
InChIInChI=1S/C28H21F3N6O3/c1-39-21-10-5-9-20(13-21)37-16-19(33-34-37)15-35-25-23(28(29,30)31)14-24(18-7-3-2-4-8-18)32-26(25)36(27(35)38)17-22-11-6-12-40-22/h2-14,16H,15,17H2,1H3
InChIKeyYUGFIXZSHRAAFZ-UHFFFAOYSA-N
MW546.51 g/mol
LogP5.16
Rot. Bonds7

About 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231962) has the molecular formula C28H21F3N6O3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231962
Molecular FormulaC28H21F3N6O3
Molecular Weight546.51 g/mol
Exact Mass546.16
IUPAC Name3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCOc1cccc(-n2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)nn2)c1
InChIInChI=1S/C28H21F3N6O3/c1-39-21-10-5-9-20(13-21)37-16-19(33-34-37)15-35-25-23(28(29,30)31)14-24(18-7-3-2-4-8-18)32-26(25)36(27(35)38)17-22-11-6-12-40-22/h2-14,16H,15,17H2,1H3
InChIKeyYUGFIXZSHRAAFZ-UHFFFAOYSA-N
XLogP5.16
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-fluorophenyl)-7-(furan-2-yl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406903
N-(2,5-diphenylpyrazolo[4,3-d]pyrimidin-7-yl)-N-(furan-2-carbonyl)furan-2-carboxamide
CID 71600100
3-[(1-Decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127045935
2-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-[methyl(3-phenylpropyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 49790967
3-[2-(Furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine
CID 53166429
1-(3,4-Difluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050858
1-(3-Fluoro-4-methylbenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050865
7-(4-fluorophenyl)-8-(furan-2-ylmethyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 1205271
1-(furan-2-ylmethyl)-6-N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-N-methylimidazo[4,5-c]pyridine-2,6-diamine
CID 117770603
1-[2-(4-Fluorophenyl)pyrazolo[1,5-A]pyrazin-4-YL]-N-[(furan-2-YL)methyl]piperidine-4-carboxamide
CID 46346456
1-(4-Fluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050855
1-(3-Fluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050857

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231962) is 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is COc1cccc(-n2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)nn2)c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is YUGFIXZSHRAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O3/c1-39-21-10-5-9-20(13-21)37-16-19(33-34-37)15-35-25-23(28(29,30)31)14-24(18-7-3-2-4-8-18)32-26(25)36(27(35)38)17-22-11-6-12-40-22/h2-14,16H,15,17H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 546.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).