1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C25H21N5O2 — CID 135338100

IUPAC1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cn2)c2cnccn12
InChIInChI=1S/C25H21N5O2/c1-2-7-23(31)29-14-6-10-21(29)25-28-24(22-17-26-13-15-30(22)25)20-12-11-19(16-27-20)32-18-8-4-3-5-9-18/h3-5,8-9,11-13,15-17,21H,6,10,14H2,1H3/t21-/m0/s1
InChIKeyCHFVKQLCNBSKGE-NRFANRHFSA-N
MW423.48 g/mol
LogP4.27
Rot. Bonds4

About 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135338100) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135338100
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cn2)c2cnccn12
InChIInChI=1S/C25H21N5O2/c1-2-7-23(31)29-14-6-10-21(29)25-28-24(22-17-26-13-15-30(22)25)20-12-11-19(16-27-20)32-18-8-4-3-5-9-18/h3-5,8-9,11-13,15-17,21H,6,10,14H2,1H3/t21-/m0/s1
InChIKeyCHFVKQLCNBSKGE-NRFANRHFSA-N
XLogP4.27
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.27
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-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135338100) is 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)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-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cn2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is CHFVKQLCNBSKGE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-7-23(31)29-14-6-10-21(29)25-28-24(22-17-26-13-15-30(22)25)20-12-11-19(16-27-20)32-18-8-4-3-5-9-18/h3-5,8-9,11-13,15-17,21H,6,10,14H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 423.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135338100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).