N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

C32H36F2N4O2 — CID 57451514

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 57451514) has the molecular formula C32H36F2N4O2 and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• PubChem CID: 57451514
• Molecular Formula: C32H36F2N4O2
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• SMILES: CCCc1c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cnn1-c1ccccc1
• InChI: InChI=1S/C32H36F2N4O2/c1-3-9-30-28(20-36-38(30)27-12-6-5-7-13-27)32(40)37-29(17-24-15-25(33)18-26(34)16-24)31(39)21-35-19-23-11-8-10-22(4-2)14-23/h5-8,10-16,18,20,29,31,35,39H,3-4,9,17,19,21H2,1-2H3,(H,37,40)/t29-,31-/m0/s1
• InChIKey: HSRRJBYKBDSSEI-SMCANUKXSA-N
• XLogP: 5.16
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide (CID 57451514) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)cnn1-c1ccccc1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?

The InChIKey is HSRRJBYKBDSSEI-SMCANUKXSA-N. The full InChI is InChI=1S/C32H36F2N4O2/c1-3-9-30-28(20-36-38(30)27-12-6-5-7-13-27)32(40)37-29(17-24-15-25(33)18-26(34)16-24)31(39)21-35-19-23-11-8-10-22(4-2)14-23/h5-8,10-16,18,20,29,31,35,39H,3-4,9,17,19,21H2,1-2H3,(H,37,40)/t29-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 57451514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).