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

C28H25FN4O4 — CID 135338534

IUPAC1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(CO)nccn12
InChIInChI=1S/C28H25FN4O4/c1-3-6-24(35)32-15-5-7-21(32)28-31-26(27-20(17-34)30-14-16-33(27)28)18-10-12-19(13-11-18)37-23-9-4-8-22(36-2)25(23)29/h4,8-14,16,21,34H,5,7,15,17H2,1-2H3
InChIKeyACVXPYLUEICODY-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.52
Rot. Bonds6

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

1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135338534) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135338534
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(CO)nccn12
InChIInChI=1S/C28H25FN4O4/c1-3-6-24(35)32-15-5-7-21(32)28-31-26(27-20(17-34)30-14-16-33(27)28)18-10-12-19(13-11-18)37-23-9-4-8-22(36-2)25(23)29/h4,8-14,16,21,34H,5,7,15,17H2,1-2H3
InChIKeyACVXPYLUEICODY-UHFFFAOYSA-N
XLogP4.52
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135338534) is 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(CO)nccn12.
What is the InChIKey of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is ACVXPYLUEICODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-3-6-24(35)32-15-5-7-21(32)28-31-26(27-20(17-34)30-14-16-33(27)28)18-10-12-19(13-11-18)37-23-9-4-8-22(36-2)25(23)29/h4,8-14,16,21,34H,5,7,15,17H2,1-2H3.
What are the key properties of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 500.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135338534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).