N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

C35H42F5N5O3 — CID 68605664

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (PubChem CID 68605664) has the molecular formula C35H42F5N5O3 and a molecular weight of 675.74 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
• PubChem CID: 68605664
• Molecular Formula: C35H42F5N5O3
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.32
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
• SMILES: CCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)nn1CC
• InChI: InChI=1S/C35H42F5N5O3/c1-3-8-27-11-5-6-14-44(27)33(48)30-20-29(43-45(30)4-2)32(47)42-28(17-22-15-25(36)19-26(37)16-22)31(46)21-41-34(12-13-34)23-9-7-10-24(18-23)35(38,39)40/h7,9-10,15-16,18-20,27-28,31,41,46H,3-6,8,11-14,17,21H2,1-2H3,(H,42,47)/t27?,28-,31-/m0/s1
• InChIKey: OYJKLFULXULOSJ-ZUNSNEFISA-N
• XLogP: 5.98
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (CID 68605664) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is CCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)nn1CC.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?

The InChIKey is OYJKLFULXULOSJ-ZUNSNEFISA-N. The full InChI is InChI=1S/C35H42F5N5O3/c1-3-8-27-11-5-6-14-44(27)33(48)30-20-29(43-45(30)4-2)32(47)42-28(17-22-15-25(36)19-26(37)16-22)31(46)21-41-34(12-13-34)23-9-7-10-24(18-23)35(38,39)40/h7,9-10,15-16,18-20,27-28,31,41,46H,3-6,8,11-14,17,21H2,1-2H3,(H,42,47)/t27?,28-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide has a molecular weight of 675.74 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is sourced from PubChem (CID 68605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).