1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C28H25FN4O3 — CID 135338000

IUPAC1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H25FN4O3/c1-4-7-24(34)32-16-6-8-21(32)28-31-26(27-18(2)30-15-17-33(27)28)19-11-13-20(14-12-19)36-23-10-5-9-22(35-3)25(23)29/h5,9-15,17,21H,6,8,16H2,1-3H3/t21-/m0/s1
InChIKeyZQYLVZCLCRGVFC-NRFANRHFSA-N
MW484.53 g/mol
LogP5.33
Rot. Bonds5

About 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135338000) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135338000
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H25FN4O3/c1-4-7-24(34)32-16-6-8-21(32)28-31-26(27-18(2)30-15-17-33(27)28)19-11-13-20(14-12-19)36-23-10-5-9-22(35-3)25(23)29/h5,9-15,17,21H,6,8,16H2,1-3H3/t21-/m0/s1
InChIKeyZQYLVZCLCRGVFC-NRFANRHFSA-N
XLogP5.33
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135338000) is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[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-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is ZQYLVZCLCRGVFC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-4-7-24(34)32-16-6-8-21(32)28-31-26(27-18(2)30-15-17-33(27)28)19-11-13-20(14-12-19)36-23-10-5-9-22(35-3)25(23)29/h5,9-15,17,21H,6,8,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 484.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135338000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).