N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide

C32H32ClFN6O2 — CID 25254383

About N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide

N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide (PubChem CID 25254383) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide
• PubChem CID: 25254383
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide
• SMILES: COc1ccnc(CCN(Cc2ccc(Cl)cc2)C(=O)c2ccc(-c3cnc4ccc(NCCCCF)nn34)cc2)c1
• InChI: InChI=1S/C32H32ClFN6O2/c1-42-28-14-18-35-27(20-28)15-19-39(22-23-4-10-26(33)11-5-23)32(41)25-8-6-24(7-9-25)29-21-37-31-13-12-30(38-40(29)31)36-17-3-2-16-34/h4-14,18,20-21H,2-3,15-17,19,22H2,1H3,(H,36,38)
• InChIKey: JYDHKDWLNHIFND-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide (CID 25254383) is N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide is COc1ccnc(CCN(Cc2ccc(Cl)cc2)C(=O)c2ccc(-c3cnc4ccc(NCCCCF)nn34)cc2)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide?

The InChIKey is JYDHKDWLNHIFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-42-28-14-18-35-27(20-28)15-19-39(22-23-4-10-26(33)11-5-23)32(41)25-8-6-24(7-9-25)29-21-37-31-13-12-30(38-40(29)31)36-17-3-2-16-34/h4-14,18,20-21H,2-3,15-17,19,22H2,1H3,(H,36,38).

What are the key properties of N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide?

N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide has a molecular weight of 587.10 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(4-methoxy-2-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 25254383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).