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

C28H27F3N6O3 — CID 121455583

IUPAC2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C28H27F3N6O3/c1-27(2,26(39)40)18-8-7-17(13-18)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-14-19(9-10-33-20)28(29,30)31/h3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)
InChIKeyYCZMODITNKWHNF-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.64
Rot. Bonds6

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

2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid (PubChem CID 121455583) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid
PubChem CID121455583
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C28H27F3N6O3/c1-27(2,26(39)40)18-8-7-17(13-18)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-14-19(9-10-33-20)28(29,30)31/h3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)
InChIKeyYCZMODITNKWHNF-UHFFFAOYSA-N
XLogP5.64
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid (CID 121455583) is 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid?
The InChIKey is YCZMODITNKWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-27(2,26(39)40)18-8-7-17(13-18)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(38)35-20-14-19(9-10-33-20)28(29,30)31/h3-6,9-12,14,17-18H,7-8,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38).
What are the key properties of 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid?
2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid has a molecular weight of 552.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]-2-methylpropanoic acid is sourced from PubChem (CID 121455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).