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

C19H12F3N3O — CID 139231984

IUPAC5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESC#CCn1c(=O)n(CC#C)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C19H12F3N3O/c1-3-10-24-16-14(19(20,21)22)12-15(13-8-6-5-7-9-13)23-17(16)25(11-4-2)18(24)26/h1-2,5-9,12H,10-11H2
InChIKeyBRHFJJLJJHUDHS-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.15
Rot. Bonds3

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

5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231984) has the molecular formula C19H12F3N3O and a molecular weight of 355.32 g/mol. Its IUPAC name is 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139231984
Molecular FormulaC19H12F3N3O
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
SMILESC#CCn1c(=O)n(CC#C)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C19H12F3N3O/c1-3-10-24-16-14(19(20,21)22)12-15(13-8-6-5-7-9-13)23-17(16)25(11-4-2)18(24)26/h1-2,5-9,12H,10-11H2
InChIKeyBRHFJJLJJHUDHS-UHFFFAOYSA-N
XLogP3.15
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231984) is 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is C#CCn1c(=O)n(CC#C)c2c(C(F)(F)F)cc(-c3ccccc3)nc21.
What is the InChIKey of 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is BRHFJJLJJHUDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O/c1-3-10-24-16-14(19(20,21)22)12-15(13-8-6-5-7-9-13)23-17(16)25(11-4-2)18(24)26/h1-2,5-9,12H,10-11H2.
What are the key properties of 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?
5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 355.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,3-bis(prop-2-ynyl)-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).