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

C21H14F3N3O2 — CID 139231952

IUPAC3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESC#CCn1c(=O)n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c21
InChIInChI=1S/C21H14F3N3O2/c1-2-10-26-18-16(21(22,23)24)12-17(14-7-4-3-5-8-14)25-19(18)27(20(26)28)13-15-9-6-11-29-15/h1,3-9,11-12H,10,13H2
InChIKeyRGJCOPYUOHBBKT-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.16
Rot. Bonds4

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

3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231952) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231952
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESC#CCn1c(=O)n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c21
InChIInChI=1S/C21H14F3N3O2/c1-2-10-26-18-16(21(22,23)24)12-17(14-7-4-3-5-8-14)25-19(18)27(20(26)28)13-15-9-6-11-29-15/h1,3-9,11-12H,10,13H2
InChIKeyRGJCOPYUOHBBKT-UHFFFAOYSA-N
XLogP4.16
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1H-imidazo[4,5-b]quinoxaline
CID 662008
3-(Furan-2-yl)-1-phenylimidazo[1,5-a]pyridine
CID 728608
1-(2-furylmethyl)-7-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinoline
CID 1266345
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione
CID 46227950
8-[(2,6-Difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione
CID 46227952
8-[(2,6-Difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 46227974
5-(furan-2-yl)-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 126474653
1-[(2,4-difluorophenyl)methyl]-N-(furan-2-ylmethyl)benzimidazol-2-amine
CID 155557389
2-(4-Fluorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine
CID 71256301
US10280167, Example 20
CID 89564027
2-(2-Fluorophenyl)-8-(furan-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-A]pyrimidine
CID 53183369
5-(furan-2-yl)-3-[(1R)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 126474293

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231952) is 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is C#CCn1c(=O)n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c21.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is RGJCOPYUOHBBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c1-2-10-26-18-16(21(22,23)24)12-17(14-7-4-3-5-8-14)25-19(18)27(20(26)28)13-15-9-6-11-29-15/h1,3-9,11-12H,10,13H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 397.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-phenyl-1-prop-2-ynyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).