1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C28H24F2N4O2 — CID 135337728

IUPAC1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H24F2N4O2/c1-3-7-24(35)33-16-5-4-9-22(33)28-32-26(27-18(2)31-15-17-34(27)28)19-11-13-20(14-12-19)36-23-10-6-8-21(29)25(23)30/h6,8,10-15,17,22H,4-5,9,16H2,1-2H3/t22-/m0/s1
InChIKeyCZTATRSYRGQCSC-QFIPXVFZSA-N
MW486.52 g/mol
LogP5.85
Rot. Bonds4

About 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337728) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID135337728
Molecular FormulaC28H24F2N4O2
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H24F2N4O2/c1-3-7-24(35)33-16-5-4-9-22(33)28-32-26(27-18(2)31-15-17-34(27)28)19-11-13-20(14-12-19)36-23-10-6-8-21(29)25(23)30/h6,8,10-15,17,22H,4-5,9,16H2,1-2H3/t22-/m0/s1
InChIKeyCZTATRSYRGQCSC-QFIPXVFZSA-N
XLogP5.85
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.85
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-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337728) is 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3F)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is CZTATRSYRGQCSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c1-3-7-24(35)33-16-5-4-9-22(33)28-32-26(27-18(2)31-15-17-34(27)28)19-11-13-20(14-12-19)36-23-10-6-8-21(29)25(23)30/h6,8,10-15,17,22H,4-5,9,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 486.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2,3-difluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).