N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C28H25F2N7O4 — CID 166579835

About N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 166579835) has the molecular formula C28H25F2N7O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 166579835
• Molecular Formula: C28H25F2N7O4
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COC1CC(/N=C(\N)c2c(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)C1
• InChI: InChI=1S/C28H25F2N7O4/c1-40-19-12-17(13-19)35-26(32)24-23(9-10-33-25(24)31)41-22-7-4-16(14-21(22)30)36-27(38)20-8-11-34-37(28(20)39)18-5-2-15(29)3-6-18/h2-11,14,17,19H,12-13H2,1H3,(H2,31,33)(H2,32,35)(H,36,38)
• InChIKey: RCUUADNQSVVHPU-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 166579835) is N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COC1CC(/N=C(\N)c2c(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)C1.

What is the InChIKey of N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is RCUUADNQSVVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O4/c1-40-19-12-17(13-19)35-26(32)24-23(9-10-33-25(24)31)41-22-7-4-16(14-21(22)30)36-27(38)20-8-11-34-37(28(20)39)18-5-2-15(29)3-6-18/h2-11,14,17,19H,12-13H2,1H3,(H2,31,33)(H2,32,35)(H,36,38).

What are the key properties of N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 561.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-[N'-(3-methoxycyclobutyl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 166579835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).