4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C26H23ClFN5O3 — CID 118649372

About 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118649372) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
• PubChem CID: 118649372
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C26H23ClFN5O3/c1-2-21(34)32-12-4-5-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-8-10-17(11-9-15)36-24-19(27)6-3-7-20(24)28/h2-3,6-11,14,16H,1,4-5,12-13H2,(H2,29,30)(H,31,35)
• InChIKey: MMZADHOKPXKFTE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 106.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The IUPAC name of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118649372) is 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The canonical SMILES for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCCC(n2cc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

The InChIKey is MMZADHOKPXKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-2-21(34)32-12-4-5-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-8-10-17(11-9-15)36-24-19(27)6-3-7-20(24)28/h2-3,6-11,14,16H,1,4-5,12-13H2,(H2,29,30)(H,31,35).

What are the key properties of 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?

4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 507.95 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118649372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).