1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H25F2N5O4 — CID 121468350

About 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 121468350) has the molecular formula C32H25F2N5O4 and a molecular weight of 581.58 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 121468350
• Molecular Formula: C32H25F2N5O4
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.19
• IUPAC Name: 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CNC(=O)c1cccc(-c2ccn3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c23)c1
• InChI: InChI=1S/C32H25F2N5O4/c1-36-29(40)20-4-2-3-19(17-20)24-12-16-38-28(24)27(11-15-37-38)43-26-10-9-23(18-25(26)34)39(22-7-5-21(33)6-8-22)31(42)32(13-14-32)30(35)41/h2-12,15-18H,13-14H2,1H3,(H2,35,41)(H,36,40)
• InChIKey: KRHZHPPQGQPJIH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 121468350) is 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CNC(=O)c1cccc(-c2ccn3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c23)c1.

What is the InChIKey of 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KRHZHPPQGQPJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O4/c1-36-29(40)20-4-2-3-19(17-20)24-12-16-38-28(24)27(11-15-37-38)43-26-10-9-23(18-25(26)34)39(22-7-5-21(33)6-8-22)31(42)32(13-14-32)30(35)41/h2-12,15-18H,13-14H2,1H3,(H2,35,41)(H,36,40).

What are the key properties of 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 581.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[5-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 121468350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).