5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid

C31H29F3N4O3 — CID 121461228

IUPAC5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
SMILESC[C@@](O)(c1ccc(-c2nc(C34CCC(C(=O)O)(CC3)C3CC34)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N4O3/c1-28(41,19-3-2-4-20(15-19)31(32,33)34)18-7-5-17(6-8-18)23-24-25(35)36-13-14-38(24)26(37-23)29-9-11-30(12-10-29,27(39)40)22-16-21(22)29/h2-8,13-15,21-22,41H,9-12,16H2,1H3,(H2,35,36)(H,39,40)/t21?,22?,28-,29?,30?/m1/s1
InChIKeyHNTLQMCVLDWOQI-BNBBMFODSA-N
MW562.59 g/mol
LogP5.79
Rot. Bonds5

About 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid

5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid (PubChem CID 121461228) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid.

Molecular Properties

Compound Name5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
PubChem CID121461228
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid
SMILESC[C@@](O)(c1ccc(-c2nc(C34CCC(C(=O)O)(CC3)C3CC34)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N4O3/c1-28(41,19-3-2-4-20(15-19)31(32,33)34)18-7-5-17(6-8-18)23-24-25(35)36-13-14-38(24)26(37-23)29-9-11-30(12-10-29,27(39)40)22-16-21(22)29/h2-8,13-15,21-22,41H,9-12,16H2,1H3,(H2,35,36)(H,39,40)/t21?,22?,28-,29?,30?/m1/s1
InChIKeyHNTLQMCVLDWOQI-BNBBMFODSA-N
XLogP5.79
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The IUPAC name of 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid (CID 121461228) is 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid.
What is the SMILES notation for 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The canonical SMILES for 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid is C[C@@](O)(c1ccc(-c2nc(C34CCC(C(=O)O)(CC3)C3CC34)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
The InChIKey is HNTLQMCVLDWOQI-BNBBMFODSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-28(41,19-3-2-4-20(15-19)31(32,33)34)18-7-5-17(6-8-18)23-24-25(35)36-13-14-38(24)26(37-23)29-9-11-30(12-10-29,27(39)40)22-16-21(22)29/h2-8,13-15,21-22,41H,9-12,16H2,1H3,(H2,35,36)(H,39,40)/t21?,22?,28-,29?,30?/m1/s1.
What are the key properties of 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid?
5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]tricyclo[3.2.2.02,4]nonane-1-carboxylic acid is sourced from PubChem (CID 121461228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).