7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C29H24F3N5O2 — CID 146522876

About 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522876) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522876
• Molecular Formula: C29H24F3N5O2
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.19
• IUPAC Name: 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncn2c1
• InChI: InChI=1S/C29H24F3N5O2/c1-19-2-6-26-27(25(19)7-4-20-3-5-24-15-33-18-37(24)17-20)39-35-28(26)34-23-13-21(12-22(14-23)29(30,31)32)16-36-8-10-38-11-9-36/h2-3,5-6,12-15,17-18H,8-11,16H2,1H3,(H,34,35)
• InChIKey: RKDFGADQMWDBQZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 67.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522876) is 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CN4CCOCC4)cc(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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The InChIKey is RKDFGADQMWDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-19-2-6-26-27(25(19)7-4-20-3-5-24-15-33-18-37(24)17-20)39-35-28(26)34-23-13-21(12-22(14-23)29(30,31)32)16-36-8-10-38-11-9-36/h2-3,5-6,12-15,17-18H,8-11,16H2,1H3,(H,34,35).

What are the key properties of 7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 531.54 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).