(1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid

C28H25F3N4O3 — CID 121456198

About (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 121456198) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 121456198
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: CC(O)(c1ccc(-c2nc(C3C[C@@H]4C(C(=O)O)[C@@H]4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F3N4O3/c1-27(38,17-3-2-4-18(13-17)28(29,30)31)16-7-5-14(6-8-16)22-23-24(32)33-9-10-35(23)25(34-22)15-11-19-20(12-15)21(19)26(36)37/h2-10,13,15,19-21,38H,11-12H2,1H3,(H2,32,33)(H,36,37)/t15?,19-,20+,21?,27?
• InChIKey: OPZHSKJUIKJYJA-KCHRPVKSSA-N
• XLogP: 5.08
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 121456198) is (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid is CC(O)(c1ccc(-c2nc(C3C[C@@H]4C(C(=O)O)[C@@H]4C3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is OPZHSKJUIKJYJA-KCHRPVKSSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-27(38,17-3-2-4-18(13-17)28(29,30)31)16-7-5-14(6-8-16)22-23-24(32)33-9-10-35(23)25(34-22)15-11-19-20(12-15)21(19)26(36)37/h2-10,13,15,19-21,38H,11-12H2,1H3,(H2,32,33)(H,36,37)/t15?,19-,20+,21?,27?.

What are the key properties of (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid?

(1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 121456198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).