[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate

C34H35ClF2N8O4 — CID 139304623

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate (PubChem CID 139304623) has the molecular formula C34H35ClF2N8O4 and a molecular weight of 693.16 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate
• PubChem CID: 139304623
• Molecular Formula: C34H35ClF2N8O4
• Molecular Weight: 693.16 g/mol
• Exact Mass: 692.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3nccc(=O)[nH]3)c2)C1=O
• InChI: InChI=1S/C34H35ClF2N8O4/c1-33(2,3)18-34(22-7-4-19(5-8-22)21-15-40-44(16-21)30(36)37)29(47)45(31(38)43-34)26(17-49-32(48)41-23-9-10-23)20-6-11-25(35)24(14-20)28-39-13-12-27(46)42-28/h4-8,11-16,23,26,30H,9-10,17-18H2,1-3H3,(H2,38,43)(H,41,48)(H,39,42,46)/t26-,34-/m1/s1
• InChIKey: YZIQYBHFPOAMLY-OOXUFLSTSA-N
• XLogP: 5.77
• TPSA: 160.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.16
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate (CID 139304623) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3nccc(=O)[nH]3)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate?

The InChIKey is YZIQYBHFPOAMLY-OOXUFLSTSA-N. The full InChI is InChI=1S/C34H35ClF2N8O4/c1-33(2,3)18-34(22-7-4-19(5-8-22)21-15-40-44(16-21)30(36)37)29(47)45(31(38)43-34)26(17-49-32(48)41-23-9-10-23)20-6-11-25(35)24(14-20)28-39-13-12-27(46)42-28/h4-8,11-16,23,26,30H,9-10,17-18H2,1-3H3,(H2,38,43)(H,41,48)(H,39,42,46)/t26-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate has a molecular weight of 693.16 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).