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

C29H29ClF4N8O2 — CID 138551802

About (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-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-(difluoromethyl)-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 138551802) has the molecular formula C29H29ClF4N8O2 and a molecular weight of 633.05 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-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-(difluoromethyl)-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: 138551802
• Molecular Formula: C29H29ClF4N8O2
• Molecular Weight: 633.05 g/mol
• Exact Mass: 632.20
• IUPAC Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-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(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C29H29ClF4N8O2/c1-28(2,3)14-29(19-7-4-16(5-8-19)18-11-37-40(12-18)26(33)34)25(44)41(27(35)39-29)22(13-43)17-6-9-20(30)21(10-17)42-24(23(31)32)36-15-38-42/h4-12,15,22-23,26,43H,13-14H2,1-3H3,(H2,35,39)/t22-,29-/m1/s1
• InChIKey: ZDUSJNCBGYSMMK-KPURRNSFSA-N
• XLogP: 5.64
• 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	633.05
LogP ≤ 5	5.64
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-(difluoromethyl)-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-(difluoromethyl)-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 138551802) is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-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 ZDUSJNCBGYSMMK-KPURRNSFSA-N. The full InChI is InChI=1S/C29H29ClF4N8O2/c1-28(2,3)14-29(19-7-4-16(5-8-19)18-11-37-40(12-18)26(33)34)25(44)41(27(35)39-29)22(13-43)17-6-9-20(30)21(10-17)42-24(23(31)32)36-15-38-42/h4-12,15,22-23,26,43H,13-14H2,1-3H3,(H2,35,39)/t22-,29-/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-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-(difluoromethyl)-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 633.05 g/mol, XLogP of 5.64, 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-(difluoromethyl)-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 138551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).