(5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one

C29H32ClFN8O2 — CID 142558823

About (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one

(5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one (PubChem CID 142558823) has the molecular formula C29H32ClFN8O2 and a molecular weight of 579.08 g/mol. Its IUPAC name is (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one
• PubChem CID: 142558823
• Molecular Formula: C29H32ClFN8O2
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.23
• IUPAC Name: (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one
• SMILES: Cc1ncnn1-c1cc(C(CO)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4ccn(C)n4)cc3F)N=C2N)ccc1Cl
• InChI: InChI=1S/C29H32ClFN8O2/c1-17-33-16-34-39(17)24-13-19(7-9-21(24)30)25(14-40)38-26(41)29(35-27(38)32,15-28(2,3)4)20-8-6-18(12-22(20)31)23-10-11-37(5)36-23/h6-13,16,25,40H,14-15H2,1-5H3,(H2,32,35)/t25?,29-/m1/s1
• InChIKey: YLDVFWHSPQVQCE-SNSSHHSLSA-N
• XLogP: 4.29
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one?

The IUPAC name of (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one (CID 142558823) is (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one?

The canonical SMILES for (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one is Cc1ncnn1-c1cc(C(CO)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4ccn(C)n4)cc3F)N=C2N)ccc1Cl.

What is the InChIKey of (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one?

The InChIKey is YLDVFWHSPQVQCE-SNSSHHSLSA-N. The full InChI is InChI=1S/C29H32ClFN8O2/c1-17-33-16-34-39(17)24-13-19(7-9-21(24)30)25(14-40)38-26(41)29(35-27(38)32,15-28(2,3)4)20-8-6-18(12-22(20)31)23-10-11-37(5)36-23/h6-13,16,25,40H,14-15H2,1-5H3,(H2,32,35)/t25?,29-/m1/s1.

What are the key properties of (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one?

(5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one has a molecular weight of 579.08 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-3-[1-[4-chloro-3-(5-methyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]imidazol-4-one is sourced from PubChem (CID 142558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).