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

C29H29F3N4O3 — CID 121461239

IUPACcis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@](C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H29F3N4O3/c1-26(11-12-27(2,16-26)25(37)38)24-35-21(22-23(33)34-13-14-36(22)24)17-7-9-18(10-8-17)28(3,39)19-5-4-6-20(15-19)29(30,31)32/h4-10,13-15,39H,11-12,16H2,1-3H3,(H2,33,34)(H,37,38)/t26-,27+,28+/m0/s1
InChIKeyLDFYSYVGVWLYSC-UPRLRBBYSA-N
MW538.57 g/mol
LogP5.79
Rot. Bonds5

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

cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (PubChem CID 121461239) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
PubChem CID121461239
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Namecis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@](C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C29H29F3N4O3/c1-26(11-12-27(2,16-26)25(37)38)24-35-21(22-23(33)34-13-14-36(22)24)17-7-9-18(10-8-17)28(3,39)19-5-4-6-20(15-19)29(30,31)32/h4-10,13-15,39H,11-12,16H2,1-3H3,(H2,33,34)(H,37,38)/t26-,27+,28+/m0/s1
InChIKeyLDFYSYVGVWLYSC-UPRLRBBYSA-N
XLogP5.79
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-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 80
CID 121455652
US10087188, Example 154
CID 121455673
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
US10087188, Example 37
CID 121455568
US10087188, Example 89
CID 121455587

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid (CID 121461239) is cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is C[C@@]1(C(=O)O)CC[C@](C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is LDFYSYVGVWLYSC-UPRLRBBYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-26(11-12-27(2,16-26)25(37)38)24-35-21(22-23(33)34-13-14-36(22)24)17-7-9-18(10-8-17)28(3,39)19-5-4-6-20(15-19)29(30,31)32/h4-10,13-15,39H,11-12,16H2,1-3H3,(H2,33,34)(H,37,38)/t26-,27+,28+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 538.57 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 cis-(1R,3S)-3-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121461239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).