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

C29H34FN3O2 — CID 58190127

IUPAC1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cccc(F)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C29H34FN3O2/c1-3-35-28-11-12-29(24(18-28)21-33-15-13-32(2)14-16-33)23-8-9-26(31-20-23)19-27(34)10-7-22-5-4-6-25(30)17-22/h4-6,8-9,11-12,17-18,20H,3,7,10,13-16,19,21H2,1-2H3
InChIKeyCQTKABZUSISYLO-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.78
Rot. Bonds10

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

1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one (PubChem CID 58190127) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one
PubChem CID58190127
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cccc(F)c3)nc2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C29H34FN3O2/c1-3-35-28-11-12-29(24(18-28)21-33-15-13-32(2)14-16-33)23-8-9-26(31-20-23)19-27(34)10-7-22-5-4-6-25(30)17-22/h4-6,8-9,11-12,17-18,20H,3,7,10,13-16,19,21H2,1-2H3
InChIKeyCQTKABZUSISYLO-UHFFFAOYSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Tirbanibulin
CID 23635314
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
Aminopyridine N-oxide, 60
CID 24746457
Aminopyridine N-oxide, 58
CID 24746456
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one?
The IUPAC name of 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one (CID 58190127) is 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one.
What is the SMILES notation for 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one?
The canonical SMILES for 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cccc(F)c3)nc2)c(CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one?
The InChIKey is CQTKABZUSISYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-3-35-28-11-12-29(24(18-28)21-33-15-13-32(2)14-16-33)23-8-9-26(31-20-23)19-27(34)10-7-22-5-4-6-25(30)17-22/h4-6,8-9,11-12,17-18,20H,3,7,10,13-16,19,21H2,1-2H3.
What are the key properties of 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one?
1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one has a molecular weight of 475.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-ethoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one is sourced from PubChem (CID 58190127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).