N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C38H32FN5O3 — CID 167525909

About N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 167525909) has the molecular formula C38H32FN5O3 and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 167525909
• Molecular Formula: C38H32FN5O3
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.25
• IUPAC Name: N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cccc(=O)n2Cc2ccccc2)c(F)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32FN5O3/c1-43-33(22-23-40-43)37(46)42-36(35(27-14-7-3-8-15-27)28-16-9-4-10-17-28)38(47)41-29-20-21-30(31(39)24-29)32-18-11-19-34(45)44(32)25-26-12-5-2-6-13-26/h2-24,35-36H,25H2,1H3,(H,41,47)(H,42,46)/t36-/m0/s1
• InChIKey: NWTGNCWGEQEBJF-BHVANESWSA-N
• XLogP: 6.01
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 167525909) is N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cccc(=O)n2Cc2ccccc2)c(F)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is NWTGNCWGEQEBJF-BHVANESWSA-N. The full InChI is InChI=1S/C38H32FN5O3/c1-43-33(22-23-40-43)37(46)42-36(35(27-14-7-3-8-15-27)28-16-9-4-10-17-28)38(47)41-29-20-21-30(31(39)24-29)32-18-11-19-34(45)44(32)25-26-12-5-2-6-13-26/h2-24,35-36H,25H2,1H3,(H,41,47)(H,42,46)/t36-/m0/s1.

What are the key properties of N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 625.70 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167525909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).