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

C27H24F3N7O — CID 146475971

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 146475971) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 146475971
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4[nH]nc5ncccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H24F3N7O/c1-36-9-11-37(12-10-36)17-19-5-6-21(14-23(19)27(28,29)30)33-26(38)20-13-18(15-31-16-20)4-7-24-22-3-2-8-32-25(22)35-34-24/h2-3,5-6,8,13-16H,9-12,17H2,1H3,(H,33,38)(H,32,34,35)
• InChIKey: YCZOLDCXKFPLHI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (CID 146475971) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4[nH]nc5ncccc45)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is YCZOLDCXKFPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-36-9-11-37(12-10-36)17-19-5-6-21(14-23(19)27(28,29)30)33-26(38)20-13-18(15-31-16-20)4-7-24-22-3-2-8-32-25(22)35-34-24/h2-3,5-6,8,13-16H,9-12,17H2,1H3,(H,33,38)(H,32,34,35).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 146475971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).