[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate

C30H28F3N7O4 — CID 121455840

About [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate

[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate (PubChem CID 121455840) has the molecular formula C30H28F3N7O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate
• PubChem CID: 121455840
• Molecular Formula: C30H28F3N7O4
• Molecular Weight: 607.59 g/mol
• Exact Mass: 607.22
• IUPAC Name: [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate
• SMILES: Nc1nccn2c([C@H]3CC[C@@H](C(=O)OC(=O)[C@H]4CCCN4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C30H28F3N7O4/c31-30(32,33)20-9-11-36-22(15-20)38-27(41)17-5-3-16(4-6-17)23-24-25(34)37-12-13-40(24)26(39-23)18-7-8-19(14-18)28(42)44-29(43)21-2-1-10-35-21/h3-6,9,11-13,15,18-19,21,35H,1-2,7-8,10,14H2,(H2,34,37)(H,36,38,41)/t18-,19+,21+/m0/s1
• InChIKey: QZXYUPFSPFDNCR-QKNQBKEWSA-N
• XLogP: 4.35
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate (CID 121455840) is [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate.

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

The canonical SMILES for [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate is Nc1nccn2c([C@H]3CC[C@@H](C(=O)OC(=O)[C@H]4CCCN4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

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

The InChIKey is QZXYUPFSPFDNCR-QKNQBKEWSA-N. The full InChI is InChI=1S/C30H28F3N7O4/c31-30(32,33)20-9-11-36-22(15-20)38-27(41)17-5-3-16(4-6-17)23-24-25(34)37-12-13-40(24)26(39-23)18-7-8-19(14-18)28(42)44-29(43)21-2-1-10-35-21/h3-6,9,11-13,15,18-19,21,35H,1-2,7-8,10,14H2,(H2,34,37)(H,36,38,41)/t18-,19+,21+/m0/s1.

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

[(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate has a molecular weight of 607.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentanecarbonyl] (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 121455840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).