N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C30H25FN6O3 — CID 162362444

About N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362444) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 162362444
• Molecular Formula: C30H25FN6O3
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c(=O)c2)c(F)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H25FN6O3/c1-37-25(14-15-33-37)29(39)35-28(27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)30(40)34-22-12-13-23(24(31)17-22)21-16-26(38)36-32-18-21/h2-18,27-28H,1H3,(H,34,40)(H,35,39)(H,36,38)/t28-/m0/s1
• InChIKey: YCQOPMQQJUGBFC-NDEPHWFRSA-N
• XLogP: 3.88
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 162362444) is N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c(=O)c2)c(F)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is YCQOPMQQJUGBFC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-37-25(14-15-33-37)29(39)35-28(27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)30(40)34-22-12-13-23(24(31)17-22)21-16-26(38)36-32-18-21/h2-18,27-28H,1H3,(H,34,40)(H,35,39)(H,36,38)/t28-/m0/s1.

What are the key properties of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).