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

C36H37F3N8O — CID 139580214

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (PubChem CID 139580214) has the molecular formula C36H37F3N8O and a molecular weight of 654.74 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 139580214
• Molecular Formula: C36H37F3N8O
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.30
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
• SMILES: CCc1[nH]ncc1Nc1cccn2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)cnc12
• InChI: InChI=1S/C36H37F3N8O/c1-4-31-33(22-41-44-31)43-32-7-6-14-47-29(21-40-34(32)47)13-11-25-19-26(9-8-24(25)3)35(48)42-28-12-10-27(30(20-28)36(37,38)39)23-46-17-15-45(5-2)16-18-46/h6-10,12,14,19-22,43H,4-5,15-18,23H2,1-3H3,(H,41,44)(H,42,48)
• InChIKey: HNYYLJGEZJYCTC-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 93.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
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 N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (CID 139580214) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

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

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is CCc1[nH]ncc1Nc1cccn2c(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)cnc12.

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

The InChIKey is HNYYLJGEZJYCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O/c1-4-31-33(22-41-44-31)43-32-7-6-14-47-29(21-40-34(32)47)13-11-25-19-26(9-8-24(25)3)35(48)42-28-12-10-27(30(20-28)36(37,38)39)23-46-17-15-45(5-2)16-18-46/h6-10,12,14,19-22,43H,4-5,15-18,23H2,1-3H3,(H,41,44)(H,42,48).

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide has a molecular weight of 654.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 139580214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).