(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

C31H33F3N4O3 — CID 121461231

IUPAC(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChIInChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1
InChIKeyHTGPVKQOPXHLNE-LLMOBYOFSA-N
MW566.62 g/mol
LogP6.49
Rot. Bonds6

About (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 121461231) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID121461231
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O
InChIInChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1
InChIKeyHTGPVKQOPXHLNE-LLMOBYOFSA-N
XLogP6.49
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 121461231) is (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@H]1CC[C@@H](c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is HTGPVKQOPXHLNE-LLMOBYOFSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-17(2)23-12-9-19(15-24(23)29(39)40)28-37-25(26-27(35)36-13-14-38(26)28)18-7-10-20(11-8-18)30(3,41)21-5-4-6-22(16-21)31(32,33)34/h4-8,10-11,13-14,16-17,19,23-24,41H,9,12,15H2,1-3H3,(H2,35,36)(H,39,40)/t19-,23-,24-,30-/m1/s1.
What are the key properties of (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?
(1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121461231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).