N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C26H23F2N7O5 — CID 166579846

About N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 166579846) has the molecular formula C26H23F2N7O5 and a molecular weight of 551.51 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 166579846
• Molecular Formula: C26H23F2N7O5
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: N/C(=N\C(CO)CO)c1c(Oc2ccc(NC(=O)c3ccnn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
• InChI: InChI=1S/C26H23F2N7O5/c27-14-1-4-17(5-2-14)35-26(39)18(7-10-32-35)25(38)34-15-3-6-20(19(28)11-15)40-21-8-9-31-23(29)22(21)24(30)33-16(12-36)13-37/h1-11,16,36-37H,12-13H2,(H2,29,31)(H2,30,33)(H,34,38)
• InChIKey: DQEYIHTWYREOQW-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 190.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 166579846) is N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)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'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is N/C(=N\C(CO)CO)c1c(Oc2ccc(NC(=O)c3ccnn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N.

What is the InChIKey of N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is DQEYIHTWYREOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O5/c27-14-1-4-17(5-2-14)35-26(39)18(7-10-32-35)25(38)34-15-3-6-20(19(28)11-15)40-21-8-9-31-23(29)22(21)24(30)33-16(12-36)13-37/h1-11,16,36-37H,12-13H2,(H2,29,31)(H2,30,33)(H,34,38).

What are the key properties of N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 551.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-[N'-(1,3-dihydroxypropan-2-yl)carbamimidoyl]-4-pyridinyl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 166579846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).