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

C29H29ClF2N8O2 — CID 142559316

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

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one (PubChem CID 142559316) has the molecular formula C29H29ClF2N8O2 and a molecular weight of 595.05 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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one
• PubChem CID: 142559316
• Molecular Formula: C29H29ClF2N8O2
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.21
• IUPAC Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C29H29ClF2N8O2/c1-28(2,3)15-29(19-8-5-17(6-9-19)24-34-11-4-12-35-24)26(42)39(27(33)38-29)22(14-41)18-7-10-20(30)21(13-18)40-25(23(31)32)36-16-37-40/h4-13,16,22-23,41H,14-15H2,1-3H3,(H2,33,38)/t22-,29-/m1/s1
• InChIKey: DPHCALLJELHIHV-KPURRNSFSA-N
• XLogP: 4.84
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	4.84
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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one (CID 142559316) is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one is CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one?

The InChIKey is DPHCALLJELHIHV-KPURRNSFSA-N. The full InChI is InChI=1S/C29H29ClF2N8O2/c1-28(2,3)15-29(19-8-5-17(6-9-19)24-34-11-4-12-35-24)26(42)39(27(33)38-29)22(14-41)18-7-10-20(30)21(13-18)40-25(23(31)32)36-16-37-40/h4-13,16,22-23,41H,14-15H2,1-3H3,(H2,33,38)/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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one?

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one has a molecular weight of 595.05 g/mol, XLogP of 4.84, 8 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-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one is sourced from PubChem (CID 142559316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).