1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C28H22F3N5O2 — CID 157248550

About 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 157248550) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 157248550
• Molecular Formula: C28H22F3N5O2
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3cnccn23)C1
• InChI: InChI=1S/C28H22F3N5O2/c1-2-3-25(38)35-12-9-20(17-35)27-34-26(23-16-32-11-13-36(23)27)19-6-4-18(5-7-19)24(37)15-22-14-21(8-10-33-22)28(29,30)31/h4-8,10-11,13-14,16,20H,9,12,15,17H2,1H3/t20-/m1/s1
• InChIKey: AWBMTHHIGORISP-HXUWFJFHSA-N
• XLogP: 4.57
• TPSA: 80.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 157248550) is 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3cnccn23)C1.

What is the InChIKey of 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is AWBMTHHIGORISP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-2-3-25(38)35-12-9-20(17-35)27-34-26(23-16-32-11-13-36(23)27)19-6-4-18(5-7-19)24(37)15-22-14-21(8-10-33-22)28(29,30)31/h4-8,10-11,13-14,16,20H,9,12,15,17H2,1H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 517.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 157248550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).