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

C29H29F3N4O3 — CID 145112496

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

(1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol (PubChem CID 145112496) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol.

Molecular Properties

• Compound Name: (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol
• PubChem CID: 145112496
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol
• SMILES: CO.C[C@@H](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/C28H25F3N4O2.CH4O/c1-14(17-3-2-4-19(11-17)28(29,30)31)15-5-7-16(8-6-15)23-24-25(32)33-9-10-35(24)26(34-23)18-12-20-21(13-18)22(20)27(36)37;1-2/h2-11,14,18,20-22H,12-13H2,1H3,(H2,32,33)(H,36,37);2H,1H3/t14-,18?,20-,21+,22?;/m0./s1
• InChIKey: XCZUOAHZUIPLJA-BJRDZOSFSA-N
• XLogP: 5.58
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.58
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-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol?

The IUPAC name of (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol (CID 145112496) is (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol.

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

The canonical SMILES for (1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol is CO.C[C@@H](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-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol?

The InChIKey is XCZUOAHZUIPLJA-BJRDZOSFSA-N. The full InChI is InChI=1S/C28H25F3N4O2.CH4O/c1-14(17-3-2-4-19(11-17)28(29,30)31)15-5-7-16(8-6-15)23-24-25(32)33-9-10-35(24)26(34-23)18-12-20-21(13-18)22(20)27(36)37;1-2/h2-11,14,18,20-22H,12-13H2,1H3,(H2,32,33)(H,36,37);2H,1H3/t14-,18?,20-,21+,22?;/m0./s1.

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

(1S,5R)-3-[8-amino-1-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol has a molecular weight of 538.57 g/mol, XLogP of 5.58, 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-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid;methanol is sourced from PubChem (CID 145112496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).