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

C36H36ClF6N9O3 — CID 139305952

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305952) has the molecular formula C36H36ClF6N9O3 and a molecular weight of 792.19 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305952
• Molecular Formula: C36H36ClF6N9O3
• Molecular Weight: 792.19 g/mol
• Exact Mass: 791.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(F)c2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
• InChI: InChI=1S/C36H36ClF6N9O3/c1-33(2,3)17-35(21-5-8-23(26(38)13-21)20-14-46-50(15-20)22-6-7-22)29(53)51(31(44)48-35)27(16-55-32(54)49-34(10-11-34)36(41,42)43)19-4-9-25(37)24(12-19)28-45-18-47-52(28)30(39)40/h4-5,8-9,12-15,18,22,27,30H,6-7,10-11,16-17H2,1-3H3,(H2,44,48)(H,49,54)/t27-,35-/m1/s1
• InChIKey: FAJVGNYLQPQNLV-QYTMHSNXSA-N
• XLogP: 7.68
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.19
LogP ≤ 5	7.68
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-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305952) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(F)c2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is FAJVGNYLQPQNLV-QYTMHSNXSA-N. The full InChI is InChI=1S/C36H36ClF6N9O3/c1-33(2,3)17-35(21-5-8-23(26(38)13-21)20-14-46-50(15-20)22-6-7-22)29(53)51(31(44)48-35)27(16-55-32(54)49-34(10-11-34)36(41,42)43)19-4-9-25(37)24(12-19)28-45-18-47-52(28)30(39)40/h4-5,8-9,12-15,18,22,27,30H,6-7,10-11,16-17H2,1-3H3,(H2,44,48)(H,49,54)/t27-,35-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 792.19 g/mol, XLogP of 7.68, 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-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).