3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C25H19F3N6O3 — CID 121455511

IUPAC3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESNc1nccn2c(C34CC(C(=O)O)(C3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H19F3N6O3/c26-25(27,28)15-5-6-30-16(9-15)32-20(35)14-3-1-13(2-4-14)17-18-19(29)31-7-8-34(18)21(33-17)23-10-24(11-23,12-23)22(36)37/h1-9H,10-12H2,(H2,29,31)(H,36,37)(H,30,32,35)
InChIKeyJXAWBJQIPMEGIM-UHFFFAOYSA-N
MW508.46 g/mol
LogP4.15
Rot. Bonds5

About 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 121455511) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID121455511
Molecular FormulaC25H19F3N6O3
Molecular Weight508.46 g/mol
Exact Mass508.15
IUPAC Name3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESNc1nccn2c(C34CC(C(=O)O)(C3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H19F3N6O3/c26-25(27,28)15-5-6-30-16(9-15)32-20(35)14-3-1-13(2-4-14)17-18-19(29)31-7-8-34(18)21(33-17)23-10-24(11-23,12-23)22(36)37/h1-9H,10-12H2,(H2,29,31)(H,36,37)(H,30,32,35)
InChIKeyJXAWBJQIPMEGIM-UHFFFAOYSA-N
XLogP4.15
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 121455511) is 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is Nc1nccn2c(C34CC(C(=O)O)(C3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is JXAWBJQIPMEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c26-25(27,28)15-5-6-30-16(9-15)32-20(35)14-3-1-13(2-4-14)17-18-19(29)31-7-8-34(18)21(33-17)23-10-24(11-23,12-23)22(36)37/h1-9H,10-12H2,(H2,29,31)(H,36,37)(H,30,32,35).
What are the key properties of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 508.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 121455511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).