1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C27H23FN4O2 — CID 135337449

IUPAC1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(F)c4)cc3)c3cnccn23)C1
InChIInChI=1S/C27H23FN4O2/c1-2-5-25(33)31-14-4-6-20(18-31)27-30-26(24-17-29-13-15-32(24)27)19-9-11-22(12-10-19)34-23-8-3-7-21(28)16-23/h3,7-13,15-17,20H,4,6,14,18H2,1H3/t20-/m1/s1
InChIKeyDWIBBYMSBCWNLT-HXUWFJFHSA-N
MW454.51 g/mol
LogP5.06
Rot. Bonds4

About 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337449) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID135337449
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(F)c4)cc3)c3cnccn23)C1
InChIInChI=1S/C27H23FN4O2/c1-2-5-25(33)31-14-4-6-20(18-31)27-30-26(24-17-29-13-15-32(24)27)19-9-11-22(12-10-19)34-23-8-3-7-21(28)16-23/h3,7-13,15-17,20H,4,6,14,18H2,1H3/t20-/m1/s1
InChIKeyDWIBBYMSBCWNLT-HXUWFJFHSA-N
XLogP5.06
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337449) is 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(F)c4)cc3)c3cnccn23)C1.
What is the InChIKey of 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is DWIBBYMSBCWNLT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-2-5-25(33)31-14-4-6-20(18-31)27-30-26(24-17-29-13-15-32(24)27)19-9-11-22(12-10-19)34-23-8-3-7-21(28)16-23/h3,7-13,15-17,20H,4,6,14,18H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 454.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[4-(3-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).