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

C38H41F5N8O3 — CID 146917489

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (PubChem CID 146917489) has the molecular formula C38H41F5N8O3 and a molecular weight of 752.79 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
• PubChem CID: 146917489
• Molecular Formula: C38H41F5N8O3
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.32
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(C(F)(F)F)c(-n3ncnc3C3CC3)c2)C1=O
• InChI: InChI=1S/C38H41F5N8O3/c1-35(2,3)20-37(26-10-7-22(8-11-26)25-17-46-49(18-25)33(39)40)32(53)50(34(44)48-37)29(19-54-30(52)16-36(4)13-14-36)24-9-12-27(38(41,42)43)28(15-24)51-31(23-5-6-23)45-21-47-51/h7-12,15,17-18,21,23,29,33H,5-6,13-14,16,19-20H2,1-4H3,(H2,44,48)/t29-,37-/m1/s1
• InChIKey: ACNCJDDCGPNJTO-DBLACVQGSA-N
• XLogP: 7.69
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	7.69
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-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (CID 146917489) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)CC2(C)CC2)c2ccc(C(F)(F)F)c(-n3ncnc3C3CC3)c2)C1=O.

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

The InChIKey is ACNCJDDCGPNJTO-DBLACVQGSA-N. The full InChI is InChI=1S/C38H41F5N8O3/c1-35(2,3)20-37(26-10-7-22(8-11-26)25-17-46-49(18-25)33(39)40)32(53)50(34(44)48-37)29(19-54-30(52)16-36(4)13-14-36)24-9-12-27(38(41,42)43)28(15-24)51-31(23-5-6-23)45-21-47-51/h7-12,15,17-18,21,23,29,33H,5-6,13-14,16,19-20H2,1-4H3,(H2,44,48)/t29-,37-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate has a molecular weight of 752.79 g/mol, XLogP of 7.69, 12 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-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is sourced from PubChem (CID 146917489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).