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

C27H19F3N6O2 — CID 139231961

IUPAC3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C27H19F3N6O2/c28-27(29,30)22-14-23(18-8-3-1-4-9-18)31-25-24(22)34(26(37)35(25)17-21-12-7-13-38-21)15-19-16-36(33-32-19)20-10-5-2-6-11-20/h1-14,16H,15,17H2
InChIKeyIIIKWEZSWOBBOC-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.15
Rot. Bonds6

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

3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231961) has the molecular formula C27H19F3N6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231961
Molecular FormulaC27H19F3N6O2
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C27H19F3N6O2/c28-27(29,30)22-14-23(18-8-3-1-4-9-18)31-25-24(22)34(26(37)35(25)17-21-12-7-13-38-21)15-19-16-36(33-32-19)20-10-5-2-6-11-20/h1-14,16H,15,17H2
InChIKeyIIIKWEZSWOBBOC-UHFFFAOYSA-N
XLogP5.15
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-diethyl-benzamide
CID 44403132
N-[5-(furan-2-yl)-2-pyridinyl]-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide
CID 134144011
7-(difluoromethyl)-N-(2-furylmethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259765
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
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 11361290
N-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-acetamide
CID 44216145
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-dimethyl-benzamide
CID 44403131
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-(4-benzyl-piperazin-1-yl)-methanone
CID 44403139
[4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 44403145

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231961) is 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is IIIKWEZSWOBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O2/c28-27(29,30)22-14-23(18-8-3-1-4-9-18)31-25-24(22)34(26(37)35(25)17-21-12-7-13-38-21)15-19-16-36(33-32-19)20-10-5-2-6-11-20/h1-14,16H,15,17H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 516.48 g/mol, XLogP of 5.15, 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-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).