4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

C35H31F3N6O — CID 71562524

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide (PubChem CID 71562524) has the molecular formula C35H31F3N6O and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
• PubChem CID: 71562524
• Molecular Formula: C35H31F3N6O
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.25
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(-c3ccccc3)c2c1
• InChI: InChI=1S/C35H31F3N6O/c1-23-8-10-27(19-26(23)11-9-24-18-30-32(25-6-4-3-5-7-25)41-42-33(30)39-21-24)34(45)40-29-13-12-28(31(20-29)35(36,37)38)22-44-16-14-43(2)15-17-44/h3-8,10,12-13,18-21H,14-17,22H2,1-2H3,(H,40,45)(H,39,41,42)
• InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide (CID 71562524) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]c(-c3ccccc3)c2c1.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide?

The InChIKey is ZCVSFAMUZKLEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-23-8-10-27(19-26(23)11-9-24-18-30-32(25-6-4-3-5-7-25)41-42-33(30)39-21-24)34(45)40-29-13-12-28(31(20-29)35(36,37)38)22-44-16-14-43(2)15-17-44/h3-8,10,12-13,18-21H,14-17,22H2,1-2H3,(H,40,45)(H,39,41,42).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide has a molecular weight of 608.67 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 71562524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).