3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H32F3N5O — CID 24827072

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24827072) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24827072
• Molecular Formula: C32H32F3N5O
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C32H32F3N5O/c1-22(2)39-16-14-38(15-17-39)21-26-9-11-27(19-29(26)32(33,34)35)37-31(41)25-8-7-23(3)24(18-25)10-12-28-20-36-30-6-4-5-13-40(28)30/h4-9,11,13,18-20,22H,14-17,21H2,1-3H3,(H,37,41)
• InChIKey: UVJWKUDYNQQVDM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 24827072) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is UVJWKUDYNQQVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-22(2)39-16-14-38(15-17-39)21-26-9-11-27(19-29(26)32(33,34)35)37-31(41)25-8-7-23(3)24(18-25)10-12-28-20-36-30-6-4-5-13-40(28)30/h4-9,11,13,18-20,22H,14-17,21H2,1-3H3,(H,37,41).

What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 559.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24827072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).