6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

C30H25F3N4O — CID 158247023

About 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 158247023) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• PubChem CID: 158247023
• Molecular Formula: C30H25F3N4O
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.20
• IUPAC Name: 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12
• InChI: InChI=1S/C30H25F3N4O/c1-20-7-9-26-27(17-21-14-22(19-36-11-4-5-12-36)16-24(15-21)30(31,32)33)35-38-29(26)25(20)10-8-23-18-34-37-13-3-2-6-28(23)37/h2-3,6-7,9,13-16,18H,4-5,11-12,17,19H2,1H3
• InChIKey: DFKVIERLCRAPLH-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 46.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The IUPAC name of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (CID 158247023) is 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

What is the SMILES notation for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The canonical SMILES for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is Cc1ccc2c(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnn2ccccc12.

What is the InChIKey of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

The InChIKey is DFKVIERLCRAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c1-20-7-9-26-27(17-21-14-22(19-36-11-4-5-12-36)16-24(15-21)30(31,32)33)35-38-29(26)25(20)10-8-23-18-34-37-13-3-2-6-28(23)37/h2-3,6-7,9,13-16,18H,4-5,11-12,17,19H2,1H3.

What are the key properties of 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?

6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 514.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 158247023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).