[(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

C36H37ClF6N10O3 — CID 139304835

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 139304835) has the molecular formula C36H37ClF6N10O3 and a molecular weight of 807.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• PubChem CID: 139304835
• Molecular Formula: C36H37ClF6N10O3
• Molecular Weight: 807.20 g/mol
• Exact Mass: 806.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cn(C45CC(C4)C5)nn3)c(F)c2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C36H37ClF6N10O3/c1-18(36(41,42)43)47-32(55)56-15-27(20-5-8-24(37)23(9-20)28-45-17-46-53(28)30(39)40)52-29(54)35(48-31(52)44,16-33(2,3)4)21-6-7-22(25(38)10-21)26-14-51(50-49-26)34-11-19(12-34)13-34/h5-10,14,17-19,27,30H,11-13,15-16H2,1-4H3,(H2,44,48)(H,47,55)/t18-,19?,27+,34?,35+/m0/s1
• InChIKey: OMMIQIUADGJCCZ-KOWOYRFJSA-N
• XLogP: 7.11
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.20
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (CID 139304835) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is C[C@H](NC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cn(C45CC(C4)C5)nn3)c(F)c2)N=C1N)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

The InChIKey is OMMIQIUADGJCCZ-KOWOYRFJSA-N. The full InChI is InChI=1S/C36H37ClF6N10O3/c1-18(36(41,42)43)47-32(55)56-15-27(20-5-8-24(37)23(9-20)28-45-17-46-53(28)30(39)40)52-29(54)35(48-31(52)44,16-33(2,3)4)21-6-7-22(25(38)10-21)26-14-51(50-49-26)34-11-19(12-34)13-34/h5-10,14,17-19,27,30H,11-13,15-16H2,1-4H3,(H2,44,48)(H,47,55)/t18-,19?,27+,34?,35+/m0/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 807.20 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(1-bicyclo[1.1.1]pentanyl)triazol-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-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 139304835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).