[(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

C38H40Cl2F4N8O3 — CID 157390697

About [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (PubChem CID 157390697) has the molecular formula C38H40Cl2F4N8O3 and a molecular weight of 803.69 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• PubChem CID: 157390697
• Molecular Formula: C38H40Cl2F4N8O3
• Molecular Weight: 803.69 g/mol
• Exact Mass: 802.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(Cl)c2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C38H40Cl2F4N8O3/c1-35(2,3)19-38(23-6-9-25(27(40)14-23)22-16-47-50(17-22)24-7-8-24)33(54)51(34(45)49-38)29(18-55-30(53)15-37(11-12-37)36(4,43)44)21-5-10-26(39)28(13-21)52-32(31(41)42)46-20-48-52/h5-6,9-10,13-14,16-17,20,24,29,31H,7-8,11-12,15,18-19H2,1-4H3,(H2,45,49)/t29-,38-/m1/s1
• InChIKey: STSZWBYBGSQZCN-XZJHWRHTSA-N
• XLogP: 8.61
• TPSA: 133.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.69
LogP ≤ 5	8.61
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-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate (CID 157390697) is [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(Cl)c2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

The InChIKey is STSZWBYBGSQZCN-XZJHWRHTSA-N. The full InChI is InChI=1S/C38H40Cl2F4N8O3/c1-35(2,3)19-38(23-6-9-25(27(40)14-23)22-16-47-50(17-22)24-7-8-24)33(54)51(34(45)49-38)29(18-55-30(53)15-37(11-12-37)36(4,43)44)21-5-10-26(39)28(13-21)52-32(31(41)42)46-20-48-52/h5-6,9-10,13-14,16-17,20,24,29,31H,7-8,11-12,15,18-19H2,1-4H3,(H2,45,49)/t29-,38-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate has a molecular weight of 803.69 g/mol, XLogP of 8.61, 13 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-[3-chloro-4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate is sourced from PubChem (CID 157390697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).