4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide

C29H33ClFN7O2 — CID 24782622

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (PubChem CID 24782622) has the molecular formula C29H33ClFN7O2 and a molecular weight of 566.08 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• PubChem CID: 24782622
• Molecular Formula: C29H33ClFN7O2
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C29H33ClFN7O2/c1-19-26-24(35-27(19)29(39)32-9-4-10-38-13-11-37(2)12-14-38)17-33-36-28(26)34-22-7-8-25(23(30)16-22)40-18-20-5-3-6-21(31)15-20/h3,5-8,15-17,35H,4,9-14,18H2,1-2H3,(H,32,39)(H,34,36)
• InChIKey: LREJPDVGVCQBEA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (CID 24782622) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The InChIKey is LREJPDVGVCQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O2/c1-19-26-24(35-27(19)29(39)32-9-4-10-38-13-11-37(2)12-14-38)17-33-36-28(26)34-22-7-8-25(23(30)16-22)40-18-20-5-3-6-21(31)15-20/h3,5-8,15-17,35H,4,9-14,18H2,1-2H3,(H,32,39)(H,34,36).

What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 24782622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).