7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C24H15F3N4O — CID 146487194

IUPAC7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1
InChIInChI=1S/C24H15F3N4O/c1-15-5-9-21-22(20(15)10-7-16-6-8-19-12-28-14-31(19)13-16)32-30-23(21)29-18-4-2-3-17(11-18)24(25,26)27/h2-6,8-9,11-14H,1H3,(H,29,30)
InChIKeyUEJQBSGVYFGFSB-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.95
Rot. Bonds2

About 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146487194) has the molecular formula C24H15F3N4O and a molecular weight of 432.41 g/mol. Its IUPAC name is 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146487194
Molecular FormulaC24H15F3N4O
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1
InChIInChI=1S/C24H15F3N4O/c1-15-5-9-21-22(20(15)10-7-16-6-8-19-12-28-14-31(19)13-16)32-30-23(21)29-18-4-2-3-17(11-18)24(25,26)27/h2-6,8-9,11-14H,1H3,(H,29,30)
InChIKeyUEJQBSGVYFGFSB-UHFFFAOYSA-N
XLogP5.95
TPSA55.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146487194) is 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1.
What is the InChIKey of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is UEJQBSGVYFGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O/c1-15-5-9-21-22(20(15)10-7-16-6-8-19-12-28-14-31(19)13-16)32-30-23(21)29-18-4-2-3-17(11-18)24(25,26)27/h2-6,8-9,11-14H,1H3,(H,29,30).
What are the key properties of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 432.41 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146487194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).