2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

About 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 170172731) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
PubChem CID	170172731
Molecular Formula	C32H33F3N8O
Molecular Weight	602.67 g/mol
Exact Mass	602.27
IUPAC Name	2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
SMILES	CN1CCN(Cc2ccc(-c3ncc(C#Cc4cnc5ccc(N6CCCCC6)nn45)cc3C(N)=O)cc2C(F)(F)F)CC1
InChI	InChI=1S/C32H33F3N8O/c1-40-13-15-41(16-14-40)21-24-7-6-23(18-27(24)32(33,34)35)30-26(31(36)44)17-22(19-38-30)5-8-25-20-37-28-9-10-29(39-43(25)28)42-11-3-2-4-12-42/h6-7,9-10,17-20H,2-4,11-16,21H2,1H3,(H2,36,44)
InChIKey	UXDSGCSWKIOKSS-UHFFFAOYSA-N
XLogP	4.05
TPSA	95.89 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (CID 170172731) is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ncc(C#Cc4cnc5ccc(N6CCCCC6)nn45)cc3C(N)=O)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is UXDSGCSWKIOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O/c1-40-13-15-41(16-14-40)21-24-7-6-23(18-27(24)32(33,34)35)30-26(31(36)44)17-22(19-38-30)5-8-25-20-37-28-9-10-29(39-43(25)28)42-11-3-2-4-12-42/h6-7,9-10,17-20H,2-4,11-16,21H2,1H3,(H2,36,44).

What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?

2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 170172731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).