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

C55H53FN8O4 — CID 142437334

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

ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 142437334) has the molecular formula C55H53FN8O4 and a molecular weight of 909.08 g/mol. Its IUPAC name is ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 142437334
• Molecular Formula: C55H53FN8O4
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.42
• IUPAC Name: ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3)cc2)c2cnccn12
• InChI: InChI=1S/C27H24N4O2.C26H23FN4O2.C2H6/c1-2-7-25(32)30-16-6-10-23(30)27-29-26(24-18-28-15-17-31(24)27)21-13-11-20(12-14-21)19-33-22-8-4-3-5-9-22;1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-10-8-18(9-11-19)17-33-21-6-3-5-20(27)15-21;1-2/h3-5,8-9,11-15,17-18,23H,6,10,16,19H2,1H3;2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2;1-2H3/t23-;22-;/m00./s1
• InChIKey: VYDKOKQANWRNSK-NGQCLHCUSA-N
• XLogP: 10.65
• TPSA: 119.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	10.65
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 ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 142437334) is ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3)cc2)c2cnccn12.

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

The InChIKey is VYDKOKQANWRNSK-NGQCLHCUSA-N. The full InChI is InChI=1S/C27H24N4O2.C26H23FN4O2.C2H6/c1-2-7-25(32)30-16-6-10-23(30)27-29-26(24-18-28-15-17-31(24)27)21-13-11-20(12-14-21)19-33-22-8-4-3-5-9-22;1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-10-8-18(9-11-19)17-33-21-6-3-5-20(27)15-21;1-2/h3-5,8-9,11-15,17-18,23H,6,10,16,19H2,1H3;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 ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 909.08 g/mol, XLogP of 10.65, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 142437334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).