3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C35H32F3N9O — CID 145422152

About 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 145422152) has the molecular formula C35H32F3N9O and a molecular weight of 651.70 g/mol. Its IUPAC name is 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 145422152
• Molecular Formula: C35H32F3N9O
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.27
• IUPAC Name: 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(CCN(C)C)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C35H32F3N9O/c1-23-7-8-26(34(48)43-28-15-27(35(36,37)38)16-31(17-28)45-20-24(2)40-22-45)14-25(23)9-10-30-19-39-33-32(6-5-11-47(30)33)42-29-18-41-46(21-29)13-12-44(3)4/h5-8,11,14-22,42H,12-13H2,1-4H3,(H,43,48)
• InChIKey: VWCZPEILYCGTTK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 97.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 145422152) is 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6cnn(CCN(C)C)c6)cccn45)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VWCZPEILYCGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N9O/c1-23-7-8-26(34(48)43-28-15-27(35(36,37)38)16-31(17-28)45-20-24(2)40-22-45)14-25(23)9-10-30-19-39-33-32(6-5-11-47(30)33)42-29-18-41-46(21-29)13-12-44(3)4/h5-8,11,14-22,42H,12-13H2,1-4H3,(H,43,48).

What are the key properties of 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 651.70 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145422152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).