4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

C30H32F2N4O3 — CID 121461260

IUPAC4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC1
InChIInChI=1S/C30H32F2N4O3/c1-28(11-13-29(2,14-12-28)27(37)38)26-35-22(23-25(33)34-15-16-36(23)26)18-7-9-20(10-8-18)30(3,39)21-6-4-5-19(17-21)24(31)32/h4-10,15-17,24,39H,11-14H2,1-3H3,(H2,33,34)(H,37,38)/t28?,29?,30-/m1/s1
InChIKeySOTLKDLBKKWATH-QGVFFIPKSA-N
MW534.61 g/mol
LogP6.09
Rot. Bonds6

About 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 121461260) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID121461260
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC1
InChIInChI=1S/C30H32F2N4O3/c1-28(11-13-29(2,14-12-28)27(37)38)26-35-22(23-25(33)34-15-16-36(23)26)18-7-9-20(10-8-18)30(3,39)21-6-4-5-19(17-21)24(31)32/h4-10,15-17,24,39H,11-14H2,1-3H3,(H2,33,34)(H,37,38)/t28?,29?,30-/m1/s1
InChIKeySOTLKDLBKKWATH-QGVFFIPKSA-N
XLogP6.09
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-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 30
CID 121454982
US10087188, Example 168
CID 121455523
US10087188, Example 154
CID 121455673
US10087188, Example 158
CID 121455701
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
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10766154
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
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
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 89
CID 121455587

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (CID 121461260) is 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C)(c2nc(-c3ccc([C@@](C)(O)c4cccc(C(F)F)c4)cc3)c3c(N)nccn23)CC1.
What is the InChIKey of 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is SOTLKDLBKKWATH-QGVFFIPKSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-28(11-13-29(2,14-12-28)27(37)38)26-35-22(23-25(33)34-15-16-36(23)26)18-7-9-20(10-8-18)30(3,39)21-6-4-5-19(17-21)24(31)32/h4-10,15-17,24,39H,11-14H2,1-3H3,(H2,33,34)(H,37,38)/t28?,29?,30-/m1/s1.
What are the key properties of 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 534.61 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[(1R)-1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121461260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).