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

C29H21F3N4O3 — CID 139231975

IUPAC3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1
InChIInChI=1S/C29H21F3N4O3/c1-18-9-11-20(12-10-18)25-14-22(39-34-25)17-35-26-23(29(30,31)32)15-24(19-6-3-2-4-7-19)33-27(26)36(28(35)37)16-21-8-5-13-38-21/h2-15H,16-17H2,1H3
InChIKeyAWWJNTMWHQHQNS-UHFFFAOYSA-N
MW530.51 g/mol
LogP6.54
Rot. Bonds6

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

3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231975) has the molecular formula C29H21F3N4O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231975
Molecular FormulaC29H21F3N4O3
Molecular Weight530.51 g/mol
Exact Mass530.16
IUPAC Name3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1
InChIInChI=1S/C29H21F3N4O3/c1-18-9-11-20(12-10-18)25-14-22(39-34-25)17-35-26-23(29(30,31)32)15-24(19-6-3-2-4-7-19)33-27(26)36(28(35)37)16-21-8-5-13-38-21/h2-15H,16-17H2,1H3
InChIKeyAWWJNTMWHQHQNS-UHFFFAOYSA-N
XLogP6.54
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-1-YL}-N-[(furan-2-YL)methyl]acetamide
CID 46390916
3-(4-Fluorophenyl)-N-[(furan-2-YL)methyl]-N-[(oxolan-2-YL)methyl]-[1,2]oxazolo[5,4-D]pyrimidin-4-amine
CID 20922607
3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 14687908
3-(Furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231952
3-(Furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231961
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
3-(Furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one
CID 139231963
3-(Furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231964
1-[[3-(4-Methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231965
1-[[3-(2,4-Difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231967
3-Benzyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231970
3-Benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231972

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231975) is 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is Cc1ccc(-c2cc(Cn3c(=O)n(Cc4ccco4)c4nc(-c5ccccc5)cc(C(F)(F)F)c43)on2)cc1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is AWWJNTMWHQHQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3/c1-18-9-11-20(12-10-18)25-14-22(39-34-25)17-35-26-23(29(30,31)32)15-24(19-6-3-2-4-7-19)33-27(26)36(28(35)37)16-21-8-5-13-38-21/h2-15H,16-17H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 530.51 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).