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

C30H31F3N4O3 — CID 121461230

IUPACcis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C30H31F3N4O3/c1-17(2)29(27(38)39)12-11-19(16-29)26-36-23(24-25(34)35-13-14-37(24)26)18-7-9-20(10-8-18)28(3,40)21-5-4-6-22(15-21)30(31,32)33/h4-10,13-15,17,19,40H,11-12,16H2,1-3H3,(H2,34,35)(H,38,39)/t19-,28-,29-/m0/s1
InChIKeySMRRKWFDSZKPOJ-GULPDURKSA-N
MW552.60 g/mol
LogP6.25
Rot. Bonds6

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

cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 121461230) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
PubChem CID121461230
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Namecis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C30H31F3N4O3/c1-17(2)29(27(38)39)12-11-19(16-29)26-36-23(24-25(34)35-13-14-37(24)26)18-7-9-20(10-8-18)28(3,40)21-5-4-6-22(15-21)30(31,32)33/h4-10,13-15,17,19,40H,11-12,16H2,1-3H3,(H2,34,35)(H,38,39)/t19-,28-,29-/m0/s1
InChIKeySMRRKWFDSZKPOJ-GULPDURKSA-N
XLogP6.25
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
US10087188, Example 46
CID 90283189
US10087188, Example 13
CID 121454977
US10087188, Example 80
CID 121455652
US10087188, Example 154
CID 121455673
US10087188, Example 99
CID 121455810
US10087188, Example 65
CID 121455892
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
trans-(1R,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1-propan-2-ylcyclopentane-1-carboxylic acid
CID 137655281
1-[4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-hydroxy-4,4,4-trifluoro-3-phenylbutan-1-one
CID 10789529
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 121461230) is cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is CC(C)[C@]1(C(=O)O)CC[C@H](c2nc(-c3ccc([C@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is SMRRKWFDSZKPOJ-GULPDURKSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-17(2)29(27(38)39)12-11-19(16-29)26-36-23(24-25(34)35-13-14-37(24)26)18-7-9-20(10-8-18)28(3,40)21-5-4-6-22(15-21)30(31,32)33/h4-10,13-15,17,19,40H,11-12,16H2,1-3H3,(H2,34,35)(H,38,39)/t19-,28-,29-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121461230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).