1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C55H51F3N8O4 — CID 142437319

About 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 142437319) has the molecular formula C55H51F3N8O4 and a molecular weight of 945.06 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 142437319
• Molecular Formula: C55H51F3N8O4
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.40
• IUPAC Name: 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)c(F)c3)cc2)c2cnccn12
• InChI: InChI=1S/C27H22F2N4O2.C26H23FN4O2.C2H6/c1-2-4-25(34)32-13-3-5-23(32)27-31-26(24-16-30-12-14-33(24)27)19-7-9-20(10-8-19)35-17-18-6-11-21(28)22(29)15-18;1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-8-10-21(11-9-19)33-17-18-5-3-6-20(27)15-18;1-2/h6-12,14-16,23H,3,5,13,17H2,1H3;2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2;1-2H3/t23-;22-;/m00./s1
• InChIKey: VPWVVLPYRZJYIL-NGQCLHCUSA-N
• XLogP: 10.93
• TPSA: 119.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 142437319) is 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)c(F)c3)cc2)c2cnccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is VPWVVLPYRZJYIL-NGQCLHCUSA-N. The full InChI is InChI=1S/C27H22F2N4O2.C26H23FN4O2.C2H6/c1-2-4-25(34)32-13-3-5-23(32)27-31-26(24-16-30-12-14-33(24)27)19-7-9-20(10-8-19)35-17-18-6-11-21(28)22(29)15-18;1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-8-10-21(11-9-19)33-17-18-5-3-6-20(27)15-18;1-2/h6-12,14-16,23H,3,5,13,17H2,1H3;2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2;1-2H3/t23-;22-;/m00./s1.

What are the key properties of 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 945.06 g/mol, XLogP of 10.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142437319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).