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

C34H34ClF6N9O3 — CID 138551926

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138551926) has the molecular formula C34H34ClF6N9O3 and a molecular weight of 766.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• PubChem CID: 138551926
• Molecular Formula: C34H34ClF6N9O3
• Molecular Weight: 766.15 g/mol
• Exact Mass: 765.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2F)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H34ClF6N9O3/c1-31(2,3)16-33(20-9-7-19(13-22(20)36)26-43-11-6-12-44-26)28(51)49(29(42)47-33)24(15-53-30(52)48-32(4,5)34(39,40)41)18-8-10-21(35)23(14-18)50-27(25(37)38)45-17-46-50/h6-14,17,24-25H,15-16H2,1-5H3,(H2,42,47)(H,48,52)/t24-,33-/m1/s1
• InChIKey: XRKGSRSDKJLMQO-GJBXTBEHSA-N
• XLogP: 7.05
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.15
LogP ≤ 5	7.05
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-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 138551926) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2F)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

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

The InChIKey is XRKGSRSDKJLMQO-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H34ClF6N9O3/c1-31(2,3)16-33(20-9-7-19(13-22(20)36)26-43-11-6-12-44-26)28(51)49(29(42)47-33)24(15-53-30(52)48-32(4,5)34(39,40)41)18-8-10-21(35)23(14-18)50-27(25(37)38)45-17-46-50/h6-14,17,24-25H,15-16H2,1-5H3,(H2,42,47)(H,48,52)/t24-,33-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 766.15 g/mol, XLogP of 7.05, 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-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138551926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).