2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide

C31H29FN6O2 — CID 162362485

About 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide

2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide (PubChem CID 162362485) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
• PubChem CID: 162362485
• Molecular Formula: C31H29FN6O2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c2C)c(F)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H29FN6O2/c1-3-38-27(16-17-34-38)30(39)36-29(28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)31(40)35-23-14-15-24(26(32)18-23)25-19-33-37-20(25)2/h4-19,28-29H,3H2,1-2H3,(H,33,37)(H,35,40)(H,36,39)/t29-/m0/s1
• InChIKey: MZCMNUXKYMYPGD-LJAQVGFWSA-N
• XLogP: 5.31
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide (CID 162362485) is 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c2C)c(F)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?

The InChIKey is MZCMNUXKYMYPGD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-3-38-27(16-17-34-38)30(39)36-29(28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)31(40)35-23-14-15-24(26(32)18-23)25-19-33-37-20(25)2/h4-19,28-29H,3H2,1-2H3,(H,33,37)(H,35,40)(H,36,39)/t29-/m0/s1.

What are the key properties of 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?

2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 162362485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).