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

C28H25FN4O3 — CID 135337491

IUPAC1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C28H25FN4O3/c1-3-7-25(34)32-16-5-4-8-21(32)28-31-27(22-18-30-15-17-33(22)28)19-11-13-20(14-12-19)36-24-10-6-9-23(35-2)26(24)29/h6,9-15,17-18,21H,4-5,8,16H2,1-2H3/t21-/m0/s1
InChIKeyPHPMJHNKOPXOJB-NRFANRHFSA-N
MW484.53 g/mol
LogP5.41
Rot. Bonds5

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

1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337491) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID135337491
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C28H25FN4O3/c1-3-7-25(34)32-16-5-4-8-21(32)28-31-27(22-18-30-15-17-33(22)28)19-11-13-20(14-12-19)36-24-10-6-9-23(35-2)26(24)29/h6,9-15,17-18,21H,4-5,8,16H2,1-2H3/t21-/m0/s1
InChIKeyPHPMJHNKOPXOJB-NRFANRHFSA-N
XLogP5.41
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

103D5R
CID 11267663
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4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-(3-methoxy-phenoxy)-pyrimidine
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2-[2-Fluoro-4-(3-piperidin-1-yl-propoxy)-phenyl]-7-methyl-imidazo[1,2-a]pyridine
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5-[(4-Benzyloxyphenyl)methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
CID 44427156
3-Cyclobutyl-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44438839
3-[8-Amino-1-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538587
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
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6-(4-(2-(1-acetylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 53322116
3-Cyclobutyl-1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 57960797
3-Cyclobutyl-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
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3-Cyclobutyl-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960837

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337491) is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[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-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is PHPMJHNKOPXOJB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-3-7-25(34)32-16-5-4-8-21(32)28-31-27(22-18-30-15-17-33(22)28)19-11-13-20(14-12-19)36-24-10-6-9-23(35-2)26(24)29/h6,9-15,17-18,21H,4-5,8,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 484.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).