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

C26H23F3N6O3 — CID 149486328

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

(3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 149486328) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 149486328
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CCN(c2nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C26H23F3N6O3/c1-25(23(37)38)7-10-34(14-25)24-33-20(21-22(30)32-9-11-35(21)24)16-4-2-15(3-5-16)19(36)13-18-12-17(6-8-31-18)26(27,28)29/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H2,30,32)(H,37,38)/t25-/m0/s1
• InChIKey: ZEFSTHJYZRURPC-VWLOTQADSA-N
• XLogP: 4.12
• TPSA: 126.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid (CID 149486328) is (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(c2nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.

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

The InChIKey is ZEFSTHJYZRURPC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-25(23(37)38)7-10-34(14-25)24-33-20(21-22(30)32-9-11-35(21)24)16-4-2-15(3-5-16)19(36)13-18-12-17(6-8-31-18)26(27,28)29/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H2,30,32)(H,37,38)/t25-/m0/s1.

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

(3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 149486328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).