1-[3-[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 139465913

IUPAC1-[3-[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)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CO)nccn23)C1
InChIInChI=1S/C28H25FN4O4/c1-3-5-24(35)32-14-12-19(16-32)28-31-26(27-21(17-34)30-13-15-33(27)28)18-8-10-20(11-9-18)37-23-7-4-6-22(36-2)25(23)29/h4,6-11,13,15,19,34H,12,14,16-17H2,1-2H3
InChIKeyVJGULBOSGOYXBN-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-[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-[3-[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 139465913) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[3-[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-[3-[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 CID139465913
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name1-[3-[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)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CO)nccn23)C1
InChIInChI=1S/C28H25FN4O4/c1-3-5-24(35)32-14-12-19(16-32)28-31-26(27-21(17-34)30-13-15-33(27)28)18-8-10-20(11-9-18)37-23-7-4-6-22(36-2)25(23)29/h4,6-11,13,15,19,34H,12,14,16-17H2,1-2H3
InChIKeyVJGULBOSGOYXBN-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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-[3-[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-[3-[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 139465913) is 1-[3-[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-[3-[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-[3-[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)N1CCC(c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(CO)nccn23)C1.
What is the InChIKey of 1-[3-[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 VJGULBOSGOYXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-3-5-24(35)32-14-12-19(16-32)28-31-26(27-21(17-34)30-13-15-33(27)28)18-8-10-20(11-9-18)37-23-7-4-6-22(36-2)25(23)29/h4,6-11,13,15,19,34H,12,14,16-17H2,1-2H3.
What are the key properties of 1-[3-[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-[3-[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 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[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 139465913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).