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

C36H37ClF5N9O3 — CID 139305278

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305278) has the molecular formula C36H37ClF5N9O3 and a molecular weight of 774.20 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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305278
• Molecular Formula: C36H37ClF5N9O3
• Molecular Weight: 774.20 g/mol
• Exact Mass: 773.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O
• InChI: InChI=1S/C36H37ClF5N9O3/c1-33(2,3)18-35(24-9-6-20(7-10-24)23-15-45-49(16-23)30(38)39)29(52)50(31(43)47-35)27(17-54-32(53)48-34(12-13-34)36(40,41)42)22-8-11-25(37)26(14-22)51-28(21-4-5-21)44-19-46-51/h6-11,14-16,19,21,27,30H,4-5,12-13,17-18H2,1-3H3,(H2,43,47)(H,48,53)/t27-,35-/m1/s1
• InChIKey: IYLNRHIFXYCNBY-QYTMHSNXSA-N
• XLogP: 7.41
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.20
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305278) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is IYLNRHIFXYCNBY-QYTMHSNXSA-N. The full InChI is InChI=1S/C36H37ClF5N9O3/c1-33(2,3)18-35(24-9-6-20(7-10-24)23-15-45-49(16-23)30(38)39)29(52)50(31(43)47-35)27(17-54-32(53)48-34(12-13-34)36(40,41)42)22-8-11-25(37)26(14-22)51-28(21-4-5-21)44-19-46-51/h6-11,14-16,19,21,27,30H,4-5,12-13,17-18H2,1-3H3,(H2,43,47)(H,48,53)/t27-,35-/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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 774.20 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 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-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).