N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

C25H18ClF3N6O2 — CID 169237142

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 169237142) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 169237142
• Molecular Formula: C25H18ClF3N6O2
• Molecular Weight: 526.91 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3ccc(N4CCOCC4)nn23)c1
• InChI: InChI=1S/C25H18ClF3N6O2/c26-21-4-2-18(12-20(21)25(27,28)29)32-24(36)17-11-16(13-30-14-17)1-3-19-15-31-22-5-6-23(33-35(19)22)34-7-9-37-10-8-34/h2,4-6,11-15H,7-10H2,(H,32,36)
• InChIKey: FSCQSZVSTUQOOX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (CID 169237142) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3ccc(N4CCOCC4)nn23)c1.

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

The InChIKey is FSCQSZVSTUQOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-21-4-2-18(12-20(21)25(27,28)29)32-24(36)17-11-16(13-30-14-17)1-3-19-15-31-22-5-6-23(33-35(19)22)34-7-9-37-10-8-34/h2,4-6,11-15H,7-10H2,(H,32,36).

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 526.91 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).