N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

C28H26F3N7O2 — CID 164706781

About N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 164706781) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 164706781
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCN(CCO)CC2)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1
• InChI: InChI=1S/C28H26F3N7O2/c29-28(30,31)25-15-23(5-4-21(25)19-37-10-8-36(9-11-37)12-13-39)35-27(40)22-14-20(16-32-17-22)3-6-24-18-33-26-2-1-7-34-38(24)26/h1-2,4-5,7,14-18,39H,8-13,19H2,(H,35,40)
• InChIKey: RKKCQKNQZAUTHZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	2.91
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-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (CID 164706781) is N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is O=C(Nc1ccc(CN2CCN(CCO)CC2)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1.

What is the InChIKey of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The InChIKey is RKKCQKNQZAUTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c29-28(30,31)25-15-23(5-4-21(25)19-37-10-8-36(9-11-37)12-13-39)35-27(40)22-14-20(16-32-17-22)3-6-24-18-33-26-2-1-7-34-38(24)26/h1-2,4-5,7,14-18,39H,8-13,19H2,(H,35,40).

What are the key properties of N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 164706781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).