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

C33H33ClF5N9O3 — CID 138552423

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate (PubChem CID 138552423) has the molecular formula C33H33ClF5N9O3 and a molecular weight of 734.13 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate
• PubChem CID: 138552423
• Molecular Formula: C33H33ClF5N9O3
• Molecular Weight: 734.13 g/mol
• Exact Mass: 733.23
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate
• SMILES: Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC4CC4(F)F)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2F)n1
• InChI: InChI=1S/C33H33ClF5N9O3/c1-31(2,3)15-32(18-6-7-19(21(35)12-18)22-9-10-46(4)45-22)28(49)47(29(40)44-32)24(14-51-30(50)43-25-13-33(25,38)39)17-5-8-20(34)23(11-17)48-27(26(36)37)41-16-42-48/h5-12,16,24-26H,13-15H2,1-4H3,(H2,40,44)(H,43,50)/t24-,25?,32-/m1/s1
• InChIKey: POHMBVUMDCKQJL-YSEBNWTJSA-N
• XLogP: 6.06
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.13
LogP ≤ 5	6.06
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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate (CID 138552423) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate is Cn1ccc(-c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC4CC4(F)F)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2F)n1.

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

The InChIKey is POHMBVUMDCKQJL-YSEBNWTJSA-N. The full InChI is InChI=1S/C33H33ClF5N9O3/c1-31(2,3)15-32(18-6-7-19(21(35)12-18)22-9-10-46(4)45-22)28(49)47(29(40)44-32)24(14-51-30(50)43-25-13-33(25,38)39)17-5-8-20(34)23(11-17)48-27(26(36)37)41-16-42-48/h5-12,16,24-26H,13-15H2,1-4H3,(H2,40,44)(H,43,50)/t24-,25?,32-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate has a molecular weight of 734.13 g/mol, XLogP of 6.06, 10 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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,2-difluorocyclopropyl)carbamate is sourced from PubChem (CID 138552423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).