3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C32H30F3N7O — CID 138556321

About 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138556321) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 138556321
• Molecular Formula: C32H30F3N7O
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.25
• IUPAC Name: 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(CCCN(C)C)c3)cccn12
• InChI: InChI=1S/C32H30F3N7O/c1-22-10-11-24(31(43)39-26-8-4-7-25(18-26)32(33,34)35)17-23(22)12-13-28-20-36-30-29(9-5-16-42(28)30)38-27-19-37-41(21-27)15-6-14-40(2)3/h4-5,7-11,16-21,38H,6,14-15H2,1-3H3,(H,39,43)
• InChIKey: CXJGHNQSBNOCNG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 79.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 138556321) is 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(CCCN(C)C)c3)cccn12.

What is the InChIKey of 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is CXJGHNQSBNOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-22-10-11-24(31(43)39-26-8-4-7-25(18-26)32(33,34)35)17-23(22)12-13-28-20-36-30-29(9-5-16-42(28)30)38-27-19-37-41(21-27)15-6-14-40(2)3/h4-5,7-11,16-21,38H,6,14-15H2,1-3H3,(H,39,43).

What are the key properties of 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 585.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).