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

C35H37F3N8O — CID 138564553

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

N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 138564553) has the molecular formula C35H37F3N8O and a molecular weight of 642.73 g/mol. Its IUPAC name is N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 138564553
• Molecular Formula: C35H37F3N8O
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.30
• IUPAC Name: N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC3=CN(C)NC3)cccn12
• InChI: InChI=1S/C35H37F3N8O/c1-23-7-8-25(16-24(23)10-12-29-19-39-33-32(6-5-14-46(29)33)41-28-18-40-44(4)21-28)34(47)42-27-11-9-26(31(17-27)35(36,37)38)20-45-15-13-30(22-45)43(2)3/h5-9,11,14,16-17,19,21,30,40-41H,13,15,18,20,22H2,1-4H3,(H,42,47)
• InChIKey: VHOUQJVKRRHGJZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 138564553) is N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(NC3=CN(C)NC3)cccn12.

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

The InChIKey is VHOUQJVKRRHGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O/c1-23-7-8-25(16-24(23)10-12-29-19-39-33-32(6-5-14-46(29)33)41-28-18-40-44(4)21-28)34(47)42-27-11-9-26(31(17-27)35(36,37)38)20-45-15-13-30(22-45)43(2)3/h5-9,11,14,16-17,19,21,30,40-41H,13,15,18,20,22H2,1-4H3,(H,42,47).

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

N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 642.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(2-methyl-1,5-dihydropyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 138564553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).