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

C25H16F3N7O3 — CID 121455807

IUPAC5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)nc3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H16F3N7O3/c26-25(27,28)16-7-8-30-18(11-16)33-23(36)14-3-1-13(2-4-14)19-20-21(29)31-9-10-35(20)22(34-19)15-5-6-17(24(37)38)32-12-15/h1-12H,(H2,29,31)(H,37,38)(H,30,33,36)
InChIKeySZGXJESHWMTTRR-UHFFFAOYSA-N
MW519.44 g/mol
LogP4.40
Rot. Bonds5

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

5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid (PubChem CID 121455807) has the molecular formula C25H16F3N7O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid
PubChem CID121455807
Molecular FormulaC25H16F3N7O3
Molecular Weight519.44 g/mol
Exact Mass519.13
IUPAC Name5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)nc3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C25H16F3N7O3/c26-25(27,28)16-7-8-30-18(11-16)33-23(36)14-3-1-13(2-4-14)19-20-21(29)31-9-10-35(20)22(34-19)15-5-6-17(24(37)38)32-12-15/h1-12H,(H2,29,31)(H,37,38)(H,30,33,36)
InChIKeySZGXJESHWMTTRR-UHFFFAOYSA-N
XLogP4.40
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]pyridine-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]pyridine-2-carboxylic acid (CID 121455807) is 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-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]pyridine-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]pyridine-2-carboxylic acid is Nc1nccn2c(-c3ccc(C(=O)O)nc3)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]pyridine-2-carboxylic acid?
The InChIKey is SZGXJESHWMTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N7O3/c26-25(27,28)16-7-8-30-18(11-16)33-23(36)14-3-1-13(2-4-14)19-20-21(29)31-9-10-35(20)22(34-19)15-5-6-17(24(37)38)32-12-15/h1-12H,(H2,29,31)(H,37,38)(H,30,33,36).
What are the key properties of 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid?
5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyridine-2-carboxylic acid has a molecular weight of 519.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 121455807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).