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

C24H16F3N7O3 — CID 121455844

IUPAC5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)[nH]3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C24H16F3N7O3/c25-24(26,27)14-7-8-29-17(11-14)32-22(35)13-3-1-12(2-4-13)18-19-20(28)30-9-10-34(19)21(33-18)15-5-6-16(31-15)23(36)37/h1-11,31H,(H2,28,30)(H,36,37)(H,29,32,35)
InChIKeyRYGDUMILRXGBQY-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.34
Rot. Bonds5

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

5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 121455844) has the molecular formula C24H16F3N7O3 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID121455844
Molecular FormulaC24H16F3N7O3
Molecular Weight507.43 g/mol
Exact Mass507.13
IUPAC Name5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)[nH]3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C24H16F3N7O3/c25-24(26,27)14-7-8-29-17(11-14)32-22(35)13-3-1-12(2-4-13)18-19-20(28)30-9-10-34(19)21(33-18)15-5-6-16(31-15)23(36)37/h1-11,31H,(H2,28,30)(H,36,37)(H,29,32,35)
InChIKeyRYGDUMILRXGBQY-UHFFFAOYSA-N
XLogP4.34
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid (CID 121455844) is 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid is Nc1nccn2c(-c3ccc(C(=O)O)[nH]3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is RYGDUMILRXGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N7O3/c25-24(26,27)14-7-8-29-17(11-14)32-22(35)13-3-1-12(2-4-13)18-19-20(28)30-9-10-34(19)21(33-18)15-5-6-16(31-15)23(36)37/h1-11,31H,(H2,28,30)(H,36,37)(H,29,32,35).
What are the key properties of 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid?
5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 507.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 121455844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).