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

C31H26FN5O2 — CID 162362369

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

N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362369) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 162362369
• Molecular Formula: C31H26FN5O2
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2ccncc2F)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H26FN5O2/c1-37-27(17-19-34-37)30(38)36-29(28(22-8-4-2-5-9-22)23-10-6-3-7-11-23)31(39)35-24-14-12-21(13-15-24)25-16-18-33-20-26(25)32/h2-20,28-29H,1H3,(H,35,39)(H,36,38)/t29-/m0/s1
• InChIKey: NPOJYFHNKZKJPV-LJAQVGFWSA-N
• XLogP: 5.19
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 162362369) is N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2ccncc2F)cc1)C(c1ccccc1)c1ccccc1.

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

The InChIKey is NPOJYFHNKZKJPV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-37-27(17-19-34-37)30(38)36-29(28(22-8-4-2-5-9-22)23-10-6-3-7-11-23)31(39)35-24-14-12-21(13-15-24)25-16-18-33-20-26(25)32/h2-20,28-29H,1H3,(H,35,39)(H,36,38)/t29-/m0/s1.

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

N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).