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

C31H33ClF2N8O2 — CID 142558870

About (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one (PubChem CID 142558870) has the molecular formula C31H33ClF2N8O2 and a molecular weight of 623.11 g/mol. Its IUPAC name is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
• PubChem CID: 142558870
• Molecular Formula: C31H33ClF2N8O2
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.24
• IUPAC Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O
• InChI: InChI=1S/C31H33ClF2N8O2/c1-30(2,3)16-31(22-9-6-18(7-10-22)21-13-37-40(14-21)28(33)34)27(44)41(29(35)39-31)25(15-43)20-8-11-23(32)24(12-20)42-26(19-4-5-19)36-17-38-42/h6-14,17,19,25,28,43H,4-5,15-16H2,1-3H3,(H2,35,39)/t25-,31-/m1/s1
• InChIKey: PWYMZDBLUCUHPJ-OOWIMERYSA-N
• XLogP: 5.58
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one (CID 142558870) is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C3CC3)c2)C1=O.

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

The InChIKey is PWYMZDBLUCUHPJ-OOWIMERYSA-N. The full InChI is InChI=1S/C31H33ClF2N8O2/c1-30(2,3)16-31(22-9-6-18(7-10-22)21-13-37-40(14-21)28(33)34)27(44)41(29(35)39-31)25(15-43)20-8-11-23(32)24(12-20)42-26(19-4-5-19)36-17-38-42/h6-14,17,19,25,28,43H,4-5,15-16H2,1-3H3,(H2,35,39)/t25-,31-/m1/s1.

What are the key properties of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one has a molecular weight of 623.11 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one is sourced from PubChem (CID 142558870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).