4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

C30H31F3N4O3 — CID 121456181

About 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 121456181) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 121456181
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)CC1
• InChI: InChI=1S/C30H31F3N4O3/c1-27(11-13-28(2,14-12-27)26(38)39)25-36-22(23-24(34)35-15-16-37(23)25)18-7-9-19(10-8-18)29(3,40)20-5-4-6-21(17-20)30(31,32)33/h4-10,15-17,40H,11-14H2,1-3H3,(H2,34,35)(H,38,39)/t27?,28?,29-/m1/s1
• InChIKey: RZRKHFAZESJNSD-BVDFDZHASA-N
• XLogP: 6.18
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (CID 121456181) is 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)CC1.

What is the InChIKey of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is RZRKHFAZESJNSD-BVDFDZHASA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-27(11-13-28(2,14-12-27)26(38)39)25-36-22(23-24(34)35-15-16-37(23)25)18-7-9-19(10-8-18)29(3,40)20-5-4-6-21(17-20)30(31,32)33/h4-10,15-17,40H,11-14H2,1-3H3,(H2,34,35)(H,38,39)/t27?,28?,29-/m1/s1.

What are the key properties of 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).