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

C28H31ClFN7O2 — CID 24782621

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

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (PubChem CID 24782621) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• PubChem CID: 24782621
• Molecular Formula: C28H31ClFN7O2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.22
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
• SMILES: Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C28H31ClFN7O2/c1-18-25-23(34-26(18)28(38)31-8-9-37-12-10-36(2)11-13-37)16-32-35-27(25)33-21-6-7-24(22(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-7,14-16,34H,8-13,17H2,1-2H3,(H,31,38)(H,33,35)
• InChIKey: QXWHKOZXCRDBND-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide (CID 24782621) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is Cc1c(C(=O)NCCN2CCN(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-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide?

The InChIKey is QXWHKOZXCRDBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c1-18-25-23(34-26(18)28(38)31-8-9-37-12-10-36(2)11-13-37)16-32-35-27(25)33-21-6-7-24(22(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-7,14-16,34H,8-13,17H2,1-2H3,(H,31,38)(H,33,35).

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

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide has a molecular weight of 552.05 g/mol, XLogP of 4.36, 9 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-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide is sourced from PubChem (CID 24782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).