[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C34H33ClF6N8O3 — CID 149387882

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 149387882) has the molecular formula C34H33ClF6N8O3 and a molecular weight of 754.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 149387882
• Molecular Formula: C34H33ClF6N8O3
• Molecular Weight: 754.15 g/mol
• Exact Mass: 753.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: [2H]C([2H])([2H])n1ncnc1-c1cc([C@@H](COC(=O)CC2(C(F)(F)F)CC2)N2C(=O)[C@@](CC(C)(C)F)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
• InChI: InChI=1S/C34H33ClF6N8O3/c1-31(2,38)17-33(22-7-4-19(5-8-22)21-14-44-48(15-21)29(36)37)28(51)49(30(42)46-33)25(16-52-26(50)13-32(10-11-32)34(39,40)41)20-6-9-24(35)23(12-20)27-43-18-45-47(27)3/h4-9,12,14-15,18,25,29H,10-11,13,16-17H2,1-3H3,(H2,42,46)/t25-,33-/m1/s1/i3D3
• InChIKey: YMYGFOJCKHVJAT-GRCQOTODSA-N
• XLogP: 6.90
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.15
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 149387882) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is [2H]C([2H])([2H])n1ncnc1-c1cc([C@@H](COC(=O)CC2(C(F)(F)F)CC2)N2C(=O)[C@@](CC(C)(C)F)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is YMYGFOJCKHVJAT-GRCQOTODSA-N. The full InChI is InChI=1S/C34H33ClF6N8O3/c1-31(2,38)17-33(22-7-4-19(5-8-22)21-14-44-48(15-21)29(36)37)28(51)49(30(42)46-33)25(16-52-26(50)13-32(10-11-32)34(39,40)41)20-6-9-24(35)23(12-20)27-43-18-45-47(27)3/h4-9,12,14-15,18,25,29H,10-11,13,16-17H2,1-3H3,(H2,42,46)/t25-,33-/m1/s1/i3D3.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 754.15 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 149387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).