N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C36H35FN6O5 — CID 129135073

About N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135073) has the molecular formula C36H35FN6O5 and a molecular weight of 650.71 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 129135073
• Molecular Formula: C36H35FN6O5
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.27
• IUPAC Name: N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)c(OC)nn1
• InChI: InChI=1S/C36H35FN6O5/c1-21-4-6-23(7-5-21)29-19-43(18-22-10-12-48-13-11-22)20-30(33(29)44)35(45)40-25-8-9-26(31(37)15-25)28-14-24(17-39-34(28)38)27-16-32(46-2)41-42-36(27)47-3/h4-9,14-17,19-20,22H,10-13,18H2,1-3H3,(H2,38,39)(H,40,45)
• InChIKey: WYKOUHBNTYEXKS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135073) is N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3F)c2)c(OC)nn1.

What is the InChIKey of N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is WYKOUHBNTYEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O5/c1-21-4-6-23(7-5-21)29-19-43(18-22-10-12-48-13-11-22)20-30(33(29)44)35(45)40-25-8-9-26(31(37)15-25)28-14-24(17-39-34(28)38)27-16-32(46-2)41-42-36(27)47-3/h4-9,14-17,19-20,22H,10-13,18H2,1-3H3,(H2,38,39)(H,40,45).

What are the key properties of N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 650.71 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(3,6-dimethoxypyridazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).