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

C35H26F3N5O3 — CID 139231985

IUPAC1,3-bis[[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(Cc4cc(-c5ccc(C)cc5)no4)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)on2)cc1
InChIInChI=1S/C35H26F3N5O3/c1-21-8-12-24(13-9-21)30-16-26(45-40-30)19-42-32-28(35(36,37)38)18-29(23-6-4-3-5-7-23)39-33(32)43(34(42)44)20-27-17-31(41-46-27)25-14-10-22(2)11-15-25/h3-18H,19-20H2,1-2H3
InChIKeyYJSPTBYFFKJBHQ-UHFFFAOYSA-N
MW621.62 g/mol
LogP7.91
Rot. Bonds7

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

1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231985) has the molecular formula C35H26F3N5O3 and a molecular weight of 621.62 g/mol. Its IUPAC name is 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231985
Molecular FormulaC35H26F3N5O3
Molecular Weight621.62 g/mol
Exact Mass621.20
IUPAC Name1,3-bis[[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(Cc4cc(-c5ccc(C)cc5)no4)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)on2)cc1
InChIInChI=1S/C35H26F3N5O3/c1-21-8-12-24(13-9-21)30-16-26(45-40-30)19-42-32-28(35(36,37)38)18-29(23-6-4-3-5-7-23)39-33(32)43(34(42)44)20-27-17-31(41-46-27)25-14-10-22(2)11-15-25/h3-18H,19-20H2,1-2H3
InChIKeyYJSPTBYFFKJBHQ-UHFFFAOYSA-N
XLogP7.91
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-Dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 1257284
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-Naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231966
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
1-[[3-(4-Chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231968
1-[[3-(4-Bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-3-propyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231969
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-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231971
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
3-Benzyl-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231973
3-Benzyl-1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231974
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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231985) is 1,3-bis[[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 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1,3-bis[[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(Cc4cc(-c5ccc(C)cc5)no4)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)on2)cc1.
What is the InChIKey of 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is YJSPTBYFFKJBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N5O3/c1-21-8-12-24(13-9-21)30-16-26(45-40-30)19-42-32-28(35(36,37)38)18-29(23-6-4-3-5-7-23)39-33(32)43(34(42)44)20-27-17-31(41-46-27)25-14-10-22(2)11-15-25/h3-18H,19-20H2,1-2H3.
What are the key properties of 1,3-bis[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
1,3-bis[[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 621.62 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[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 139231985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).