ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate

C21H25FN4O3 — CID 38775769

IUPACethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3F)CC2)nc1
InChIInChI=1S/C21H25FN4O3/c1-2-29-21(28)17-7-8-19(23-14-17)26-11-9-25(10-12-26)15-20(27)24-13-16-5-3-4-6-18(16)22/h3-8,14H,2,9-13,15H2,1H3,(H,24,27)
InChIKeySVYICFLGWMFITO-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.84
Rot. Bonds7

About ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 38775769) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID38775769
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3F)CC2)nc1
InChIInChI=1S/C21H25FN4O3/c1-2-29-21(28)17-7-8-19(23-14-17)26-11-9-25(10-12-26)15-20(27)24-13-16-5-3-4-6-18(16)22/h3-8,14H,2,9-13,15H2,1H3,(H,24,27)
InChIKeySVYICFLGWMFITO-UHFFFAOYSA-N
XLogP1.84
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109156537
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
ethyl 6-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33370979
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
N-[(2-fluorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 26553275
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 17438368
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
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ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 39820595
N-[(2-fluorophenyl)methyl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 18150388
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate (CID 38775769) is ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3F)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is SVYICFLGWMFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-2-29-21(28)17-7-8-19(23-14-17)26-11-9-25(10-12-26)15-20(27)24-13-16-5-3-4-6-18(16)22/h3-8,14H,2,9-13,15H2,1H3,(H,24,27).
What are the key properties of ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 38775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).