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

C26H21FN4O2 — CID 135337428

IUPAC1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3)cc2)c2cnccn12
InChIInChI=1S/C26H21FN4O2/c1-2-5-24(32)30-14-4-8-22(30)26-29-25(23-17-28-13-15-31(23)26)18-9-11-20(12-10-18)33-21-7-3-6-19(27)16-21/h3,6-7,9-13,15-17,22H,4,8,14H2,1H3/t22-/m0/s1
InChIKeyIRGZCRZHQHEKJW-QFIPXVFZSA-N
MW440.48 g/mol
LogP5.01
Rot. Bonds4

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

1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135337428) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135337428
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3)cc2)c2cnccn12
InChIInChI=1S/C26H21FN4O2/c1-2-5-24(32)30-14-4-8-22(30)26-29-25(23-17-28-13-15-31(23)26)18-9-11-20(12-10-18)33-21-7-3-6-19(27)16-21/h3,6-7,9-13,15-17,22H,4,8,14H2,1H3/t22-/m0/s1
InChIKeyIRGZCRZHQHEKJW-QFIPXVFZSA-N
XLogP5.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135337428) is 1-[(2S)-2-[1-[4-(3-fluorophenoxy)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-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(3-fluorophenoxy)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(Oc3cccc(F)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is IRGZCRZHQHEKJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-2-5-24(32)30-14-4-8-22(30)26-29-25(23-17-28-13-15-31(23)26)18-9-11-20(12-10-18)33-21-7-3-6-19(27)16-21/h3,6-7,9-13,15-17,22H,4,8,14H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 440.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).