1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C28H24F3N5O2 — CID 141476392

About 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 141476392) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 141476392
• Molecular Formula: C28H24F3N5O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C28H24F3N5O2/c1-2-4-23(37)35-15-3-5-22(35)27-34-24(25-26(32)33-14-16-36(25)27)19-8-12-21(13-9-19)38-17-18-6-10-20(11-7-18)28(29,30)31/h6-14,16,22H,3,5,15,17H2,1H3,(H2,32,33)/t22-/m0/s1
• InChIKey: XUVQMUBMMDKZLT-QFIPXVFZSA-N
• XLogP: 5.26
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 141476392) is 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(N)nccn12.

What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is XUVQMUBMMDKZLT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-2-4-23(37)35-15-3-5-22(35)27-34-24(25-26(32)33-14-16-36(25)27)19-8-12-21(13-9-19)38-17-18-6-10-20(11-7-18)28(29,30)31/h6-14,16,22H,3,5,15,17H2,1H3,(H2,32,33)/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 519.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 141476392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).