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

C27H18F3N7O4 — CID 139231964

IUPAC3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C27H18F3N7O4/c28-27(29,30)22-13-23(17-5-2-1-3-6-17)31-25-24(22)34(26(38)35(25)16-21-7-4-12-41-21)14-18-15-36(33-32-18)19-8-10-20(11-9-19)37(39)40/h1-13,15H,14,16H2
InChIKeyIWFBGKBQRNJMCM-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.06
Rot. Bonds7

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

3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231964) has the molecular formula C27H18F3N7O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231964
Molecular FormulaC27H18F3N7O4
Molecular Weight561.48 g/mol
Exact Mass561.14
IUPAC Name3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESO=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C27H18F3N7O4/c28-27(29,30)22-13-23(17-5-2-1-3-6-17)31-25-24(22)34(26(38)35(25)16-21-7-4-12-41-21)14-18-15-36(33-32-18)19-8-10-20(11-9-19)37(39)40/h1-13,15H,14,16H2
InChIKeyIWFBGKBQRNJMCM-UHFFFAOYSA-N
XLogP5.06
TPSA126.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diphenylpyrazolo[4,3-d]pyrimidin-7-yl)-N-(furan-2-carbonyl)furan-2-carboxamide
CID 71600100
3-[(1-Decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 127045935
1-[2-(4-Fluorophenyl)pyrazolo[1,5-A]pyrazin-4-YL]-N-[(furan-2-YL)methyl]piperidine-4-carboxamide
CID 46346456
Furan-2-yl-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 45970418
3-(Furan-2-ylmethyl)-5-phenyl-1-[(1-phenyltriazol-4-yl)methyl]-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231961
3-(Furan-2-ylmethyl)-1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
CID 139231962
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
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
6-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2,3-diphenylimidazo[1,2-b][1,2,4]triazine
CID 3968341
1-(2-{4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)indoline
CID 72912847
3-(4-Fluorophenyl)-1-[(furan-2-YL)methyl]-7-[(3-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46061788
{4-[2-(4-Fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperazin-1-yl}(furan-2-yl)methanone
CID 53333640

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231964) is 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is IWFBGKBQRNJMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O4/c28-27(29,30)22-13-23(17-5-2-1-3-6-17)31-25-24(22)34(26(38)35(25)16-21-7-4-12-41-21)14-18-15-36(33-32-18)19-8-10-20(11-9-19)37(39)40/h1-13,15H,14,16H2.
What are the key properties of 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 561.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).