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

C30H29FN4O4 — CID 135337519

IUPAC1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)n23)C1
InChIInChI=1S/C30H29FN4O4/c1-4-7-26(36)34-15-14-21(19-34)30-33-29(23-17-32-18-27(35(23)30)38-16-5-2)20-10-12-22(13-11-20)39-25-9-6-8-24(37-3)28(25)31/h6,8-13,17-18,21H,5,14-16,19H2,1-3H3/t21-/m1/s1
InChIKeyKEZKXKDOYRIFIR-OAQYLSRUSA-N
MW528.58 g/mol
LogP5.46
Rot. Bonds8

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

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135337519) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135337519
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)n23)C1
InChIInChI=1S/C30H29FN4O4/c1-4-7-26(36)34-15-14-21(19-34)30-33-29(23-17-32-18-27(35(23)30)38-16-5-2)20-10-12-22(13-11-20)39-25-9-6-8-24(37-3)28(25)31/h6,8-13,17-18,21H,5,14-16,19H2,1-3H3/t21-/m1/s1
InChIKeyKEZKXKDOYRIFIR-OAQYLSRUSA-N
XLogP5.46
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
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-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135337519) is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)n23)C1.
What is the InChIKey of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is KEZKXKDOYRIFIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-4-7-26(36)34-15-14-21(19-34)30-33-29(23-17-32-18-27(35(23)30)38-16-5-2)20-10-12-22(13-11-20)39-25-9-6-8-24(37-3)28(25)31/h6,8-13,17-18,21H,5,14-16,19H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 528.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).