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

C34H34ClF6N9O5S — CID 139304854

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 139304854) has the molecular formula C34H34ClF6N9O5S and a molecular weight of 830.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 139304854
• Molecular Formula: C34H34ClF6N9O5S
• Molecular Weight: 830.21 g/mol
• Exact Mass: 829.20
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(S(=O)(=O)C4CC4)c3)c(F)c2)N=C(N)N([C@H](COC(=O)NCC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H34ClF6N9O5S/c1-32(2,3)15-33(20-5-8-22(24(36)11-20)19-12-45-48(13-19)56(53,54)21-6-7-21)29(51)49(30(42)47-33)26(14-55-31(52)43-16-34(39,40)41)18-4-9-23(35)25(10-18)50-28(27(37)38)44-17-46-50/h4-5,8-13,17,21,26-27H,6-7,14-16H2,1-3H3,(H2,42,47)(H,43,52)/t26-,33-/m1/s1
• InChIKey: SNRKFDXIQAEWQI-UTONBFNKSA-N
• XLogP: 6.02
• TPSA: 179.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.21
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate (CID 139304854) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(S(=O)(=O)C4CC4)c3)c(F)c2)N=C(N)N([C@H](COC(=O)NCC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

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

The InChIKey is SNRKFDXIQAEWQI-UTONBFNKSA-N. The full InChI is InChI=1S/C34H34ClF6N9O5S/c1-32(2,3)15-33(20-5-8-22(24(36)11-20)19-12-45-48(13-19)56(53,54)21-6-7-21)29(51)49(30(42)47-33)26(14-55-31(52)43-16-34(39,40)41)18-4-9-23(35)25(10-18)50-28(27(37)38)44-17-46-50/h4-5,8-13,17,21,26-27H,6-7,14-16H2,1-3H3,(H2,42,47)(H,43,52)/t26-,33-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 830.21 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 139304854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).