1-[(2S)-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 139465921

IUPAC1-[(2S)-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)N1CCC[C@H]1c1nc(-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/t21-/m0/s1
InChIKeyACVXPYLUEICODY-NRFANRHFSA-N
MW500.53 g/mol
LogP4.52
Rot. Bonds6

About 1-[(2S)-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-[(2S)-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 139465921) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(2S)-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-[(2S)-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 CID139465921
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name1-[(2S)-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)N1CCC[C@H]1c1nc(-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/t21-/m0/s1
InChIKeyACVXPYLUEICODY-NRFANRHFSA-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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Related Compounds

CID 44539192
CID 44539192
CID 57960806
CID 57960806
CID 57961010
CID 57961010
CID 168271601
CID 168271601
CID 168276153
CID 168276153
CID 168276602
CID 168276602
CID 168276907
CID 168276907
CID 168276995
CID 168276995
CID 168279230
CID 168279230
CID 168279334
CID 168279334
CID 168286056
CID 168286056
CID 168295155
CID 168295155

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-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-[(2S)-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 139465921) is 1-[(2S)-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-[(2S)-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-[(2S)-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)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(CO)nccn12.
What is the InChIKey of 1-[(2S)-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-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of 1-[(2S)-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-[(2S)-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-[(2S)-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 139465921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).