1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one

C30H36FN3O3 — CID 58190209

IUPAC1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCN4CCN(C)CC4)c3)nc2)cc1
InChIInChI=1S/C30H36FN3O3/c1-3-36-29-10-6-24(7-11-29)25-5-8-27(32-22-25)21-28(35)9-4-23-18-26(31)20-30(19-23)37-17-16-34-14-12-33(2)13-15-34/h5-8,10-11,18-20,22H,3-4,9,12-17,21H2,1-2H3
InChIKeyVGYSUKZXVQTAOD-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.66
Rot. Bonds12

About 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one

1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one (PubChem CID 58190209) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one
PubChem CID58190209
Molecular FormulaC30H36FN3O3
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCN4CCN(C)CC4)c3)nc2)cc1
InChIInChI=1S/C30H36FN3O3/c1-3-36-29-10-6-24(7-11-29)25-5-8-27(32-22-25)21-28(35)9-4-23-18-26(31)20-30(19-23)37-17-16-34-14-12-33(2)13-15-34/h5-8,10-11,18-20,22H,3-4,9,12-17,21H2,1-2H3
InChIKeyVGYSUKZXVQTAOD-UHFFFAOYSA-N
XLogP4.66
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one with MolForge

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Related Compounds

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CID 23635314
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CID 145955958
Aminopyridine N-oxide, 58
CID 24746456
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CID 162646656
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CID 166635072
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5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
ethyl 1-(methylnitroso)-3-phenyl-6-[2-(pyridin-2-yl)ethoxy]-1H-indene-2-carboxylate
CID 11553704
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one?
The IUPAC name of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one (CID 58190209) is 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one.
What is the SMILES notation for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one?
The canonical SMILES for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCCN4CCN(C)CC4)c3)nc2)cc1.
What is the InChIKey of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one?
The InChIKey is VGYSUKZXVQTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-3-36-29-10-6-24(7-11-29)25-5-8-27(32-22-25)21-28(35)9-4-23-18-26(31)20-30(19-23)37-17-16-34-14-12-33(2)13-15-34/h5-8,10-11,18-20,22H,3-4,9,12-17,21H2,1-2H3.
What are the key properties of 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one?
1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one has a molecular weight of 505.63 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butan-2-one is sourced from PubChem (CID 58190209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).