(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one

C36H34ClF5N8O2 — CID 157390696

About (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one (PubChem CID 157390696) has the molecular formula C36H34ClF5N8O2 and a molecular weight of 741.17 g/mol. Its IUPAC name is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
• PubChem CID: 157390696
• Molecular Formula: C36H34ClF5N8O2
• Molecular Weight: 741.17 g/mol
• Exact Mass: 740.24
• IUPAC Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
• SMILES: Cc1ccc(OC[C@H](c2ccc(Cl)c(-n3ncnc3C(F)F)c2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)c(F)c1
• InChI: InChI=1S/C36H34ClF5N8O2/c1-20-5-12-29(26(38)13-20)52-17-28(22-8-11-25(37)27(14-22)50-31(30(39)40)44-19-46-50)49-32(51)36(47-34(49)43,18-35(2,3)4)24-9-6-21(7-10-24)23-15-45-48(16-23)33(41)42/h5-16,19,28,30,33H,17-18H2,1-4H3,(H2,43,47)/t28-,36-/m1/s1
• InChIKey: YSDCICWXXJOYHW-XVODIUIHSA-N
• XLogP: 8.17
• TPSA: 116.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.17
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one?

The IUPAC name of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one (CID 157390696) is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one?

The canonical SMILES for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one is Cc1ccc(OC[C@H](c2ccc(Cl)c(-n3ncnc3C(F)F)c2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)c(F)c1.

What is the InChIKey of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one?

The InChIKey is YSDCICWXXJOYHW-XVODIUIHSA-N. The full InChI is InChI=1S/C36H34ClF5N8O2/c1-20-5-12-29(26(38)13-20)52-17-28(22-8-11-25(37)27(14-22)50-31(30(39)40)44-19-46-50)49-32(51)36(47-34(49)43,18-35(2,3)4)24-9-6-21(7-10-24)23-15-45-48(16-23)33(41)42/h5-16,19,28,30,33H,17-18H2,1-4H3,(H2,43,47)/t28-,36-/m1/s1.

What are the key properties of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one?

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one has a molecular weight of 741.17 g/mol, XLogP of 8.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2-fluoro-4-methylphenoxy)ethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one is sourced from PubChem (CID 157390696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).