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

C26H20ClFN4O2 — CID 139465922

IUPAC1-[(2S)-2-[1-[4-(3-chloro-2-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(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C26H20ClFN4O2/c1-2-5-23(33)31-14-4-7-20(31)26-30-25(21-16-29-13-15-32(21)26)17-9-11-18(12-10-17)34-22-8-3-6-19(27)24(22)28/h3,6,8-13,15-16,20H,4,7,14H2,1H3/t20-/m0/s1
InChIKeyLSQBZIAUTORCAW-FQEVSTJZSA-N
MW474.92 g/mol
LogP5.67
Rot. Bonds4

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

1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 139465922) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chloro-2-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-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID139465922
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Name1-[(2S)-2-[1-[4-(3-chloro-2-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(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C26H20ClFN4O2/c1-2-5-23(33)31-14-4-7-20(31)26-30-25(21-16-29-13-15-32(21)26)17-9-11-18(12-10-17)34-22-8-3-6-19(27)24(22)28/h3,6,8-13,15-16,20H,4,7,14H2,1H3/t20-/m0/s1
InChIKeyLSQBZIAUTORCAW-FQEVSTJZSA-N
XLogP5.67
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.67
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-chloro-2-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-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 139465922) is 1-[(2S)-2-[1-[4-(3-chloro-2-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-chloro-2-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-chloro-2-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(Cl)c3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is LSQBZIAUTORCAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c1-2-5-23(33)31-14-4-7-20(31)26-30-25(21-16-29-13-15-32(21)26)17-9-11-18(12-10-17)34-22-8-3-6-19(27)24(22)28/h3,6,8-13,15-16,20H,4,7,14H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 474.92 g/mol, XLogP of 5.67, 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-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).