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

C28H18F6N6O2 — CID 139231963

IUPAC3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C28H18F6N6O2/c29-27(30,31)18-8-4-9-20(12-18)40-15-19(36-37-40)14-38-24-22(28(32,33)34)13-23(17-6-2-1-3-7-17)35-25(24)39(26(38)41)16-21-10-5-11-42-21/h1-13,15H,14,16H2
InChIKeyYAVJRNNOYOPQKQ-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.17
Rot. Bonds6

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

3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 139231963) has the molecular formula C28H18F6N6O2 and a molecular weight of 584.48 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one
PubChem CID139231963
Molecular FormulaC28H18F6N6O2
Molecular Weight584.48 g/mol
Exact Mass584.14
IUPAC Name3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C28H18F6N6O2/c29-27(30,31)18-8-4-9-20(12-18)40-15-19(36-37-40)14-38-24-22(28(32,33)34)13-23(17-6-2-1-3-7-17)35-25(24)39(26(38)41)16-21-10-5-11-42-21/h1-13,15H,14,16H2
InChIKeyYAVJRNNOYOPQKQ-UHFFFAOYSA-N
XLogP6.17
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(Furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
CID 1312086
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
2-Furan-2-yl-6-(4-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 11233248
N-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-acetamide
CID 44216145
6-(3-Amino-phenyl)-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 44403138
[4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 44403145
6-(3-Dimethylamino-phenyl)-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 44403148
2-Furan-2-yl-6-(3-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 44403164
N-(3-(3-(5-(pyrrolidin-1-ylmethyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880228
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
N-(2-phenyl-2H-pyrazolo[3,4-c]quinolin-4-yl)furan-2-carboxamide
CID 25212375
N-(2,5-diphenylpyrazolo[4,3-d]pyrimidin-7-yl)-N-(furan-2-carbonyl)furan-2-carboxamide
CID 71600100

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 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) is 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is YAVJRNNOYOPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N6O2/c29-27(30,31)18-8-4-9-20(12-18)40-15-19(36-37-40)14-38-24-22(28(32,33)34)13-23(17-6-2-1-3-7-17)35-25(24)39(26(38)41)16-21-10-5-11-42-21/h1-13,15H,14,16H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 584.48 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)-1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).