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

C35H35F3N8O — CID 138556266

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 138556266) has the molecular formula C35H35F3N8O and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 138556266
• Molecular Formula: C35H35F3N8O
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.29
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6ccn(C)n6)cccn45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H35F3N8O/c1-4-44-16-18-45(19-17-44)23-27-9-11-28(21-30(27)35(36,37)38)40-34(47)26-8-7-24(2)25(20-26)10-12-29-22-39-33-31(6-5-14-46(29)33)41-32-13-15-43(3)42-32/h5-9,11,13-15,20-22H,4,16-19,23H2,1-3H3,(H,40,47)(H,41,42)
• InChIKey: ZBAPOTKJCPRAKB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 138556266) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(Nc6ccn(C)n6)cccn45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is ZBAPOTKJCPRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O/c1-4-44-16-18-45(19-17-44)23-27-9-11-28(21-30(27)35(36,37)38)40-34(47)26-8-7-24(2)25(20-26)10-12-29-22-39-33-31(6-5-14-46(29)33)41-32-13-15-43(3)42-32/h5-9,11,13-15,20-22H,4,16-19,23H2,1-3H3,(H,40,47)(H,41,42).

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 640.71 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 138556266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).