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

C26H20F3N7O3 — CID 145114147

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

(3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid (PubChem CID 145114147) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid
• PubChem CID: 145114147
• Molecular Formula: C26H20F3N7O3
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.16
• IUPAC Name: (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid
• SMILES: C#C[C@]1(C(=O)O)CCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C26H20F3N7O3/c1-2-25(23(38)39)8-11-35(14-25)24-34-19(20-21(30)32-10-12-36(20)24)15-3-5-16(6-4-15)22(37)33-18-13-17(7-9-31-18)26(27,28)29/h1,3-7,9-10,12-13H,8,11,14H2,(H2,30,32)(H,38,39)(H,31,33,37)/t25-/m0/s1
• InChIKey: LSWLQUDLGZRWQC-VWLOTQADSA-N
• XLogP: 3.56
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid (CID 145114147) is (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid is C#C[C@]1(C(=O)O)CCN(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.

What is the InChIKey of (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid?

The InChIKey is LSWLQUDLGZRWQC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c1-2-25(23(38)39)8-11-35(14-25)24-34-19(20-21(30)32-10-12-36(20)24)15-3-5-16(6-4-15)22(37)33-18-13-17(7-9-31-18)26(27,28)29/h1,3-7,9-10,12-13H,8,11,14H2,(H2,30,32)(H,38,39)(H,31,33,37)/t25-/m0/s1.

What are the key properties of (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid?

(3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid has a molecular weight of 535.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-ethynylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145114147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).