[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate

C35H39ClF2N8O3 — CID 157213660

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate (PubChem CID 157213660) has the molecular formula C35H39ClF2N8O3 and a molecular weight of 693.20 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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate.

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate
• PubChem CID: 157213660
• Molecular Formula: C35H39ClF2N8O3
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.28
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate
• SMILES: Cc1ncnn1-c1c(Cl)cc2c([C@@H](COC(=O)CC(C)C)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)c1C2
• InChI: InChI=1S/C35H39ClF2N8O3/c1-19(2)11-28(47)49-16-27(29-22-12-25(29)30(26(36)13-22)46-20(3)40-18-42-46)45-31(48)35(43-33(45)39,17-34(4,5)6)24-9-7-21(8-10-24)23-14-41-44(15-23)32(37)38/h7-10,13-15,18-19,27,32H,11-12,16-17H2,1-6H3,(H2,39,43)/t27-,35-/m1/s1
• InChIKey: FFOQHUMYVJSILS-QYTMHSNXSA-N
• XLogP: 6.51
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate?

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate (CID 157213660) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate.

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate?

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate is Cc1ncnn1-c1c(Cl)cc2c([C@@H](COC(=O)CC(C)C)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)c1C2.

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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate?

The InChIKey is FFOQHUMYVJSILS-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H39ClF2N8O3/c1-19(2)11-28(47)49-16-27(29-22-12-25(29)30(26(36)13-22)46-20(3)40-18-42-46)45-31(48)35(43-33(45)39,17-34(4,5)6)24-9-7-21(8-10-24)23-14-41-44(15-23)32(37)38/h7-10,13-15,18-19,27,32H,11-12,16-17H2,1-6H3,(H2,39,43)/t27-,35-/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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate has a molecular weight of 693.20 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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-[3-chloro-2-(5-methyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]ethyl] 3-methylbutanoate is sourced from PubChem (CID 157213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).