4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

C28H27F3N6O3 — CID 121454935

IUPAC4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CCC1C(=O)O
InChIInChI=1S/C28H27F3N6O3/c1-27(2)14-17(7-8-19(27)26(39)40)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-13-18(9-10-33-20)28(29,30)31/h3-6,9-13,17,19H,7-8,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)
InChIKeyLIBNLOCYJDKWEI-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.64
Rot. Bonds5

About 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 121454935) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID121454935
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CCC1C(=O)O
InChIInChI=1S/C28H27F3N6O3/c1-27(2)14-17(7-8-19(27)26(39)40)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-13-18(9-10-33-20)28(29,30)31/h3-6,9-13,17,19H,7-8,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)
InChIKeyLIBNLOCYJDKWEI-UHFFFAOYSA-N
XLogP5.64
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 121454935) is 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)CC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CCC1C(=O)O.
What is the InChIKey of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is LIBNLOCYJDKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-27(2)14-17(7-8-19(27)26(39)40)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-13-18(9-10-33-20)28(29,30)31/h3-6,9-13,17,19H,7-8,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38).
What are the key properties of 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?
4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 552.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121454935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).