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

C30H19F5N4O2 — CID 139231972

IUPAC3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C30H19F5N4O2/c31-20-11-12-22(24(32)13-20)26-14-21(41-37-26)17-38-27-23(30(33,34)35)15-25(19-9-5-2-6-10-19)36-28(27)39(29(38)40)16-18-7-3-1-4-8-18/h1-15H,16-17H2
InChIKeyMXPQIAKEKFRLOR-UHFFFAOYSA-N
MW562.50 g/mol
LogP6.91
Rot. Bonds6

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

3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231972) has the molecular formula C30H19F5N4O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231972
Molecular FormulaC30H19F5N4O2
Molecular Weight562.50 g/mol
Exact Mass562.14
IUPAC Name3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C30H19F5N4O2/c31-20-11-12-22(24(32)13-20)26-14-21(41-37-26)17-38-27-23(30(33,34)35)15-25(19-9-5-2-6-10-19)36-28(27)39(29(38)40)16-18-7-3-1-4-8-18/h1-15H,16-17H2
InChIKeyMXPQIAKEKFRLOR-UHFFFAOYSA-N
XLogP6.91
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-Naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127047572
US10617676, Example 8
CID 134489933
US10617676, Example 74
CID 134489973
US10617676, Example 571
CID 134490168
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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 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) is 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(F)cc2F)no1.
What is the InChIKey of 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is MXPQIAKEKFRLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F5N4O2/c31-20-11-12-22(24(32)13-20)26-14-21(41-37-26)17-38-27-23(30(33,34)35)15-25(19-9-5-2-6-10-19)36-28(27)39(29(38)40)16-18-7-3-1-4-8-18/h1-15H,16-17H2.
What are the key properties of 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 562.50 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).