2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane

C21H33FN4O2 — CID 170739246

IUPAC2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane
SMILESCC.CC(=O)c1ccc(N2CCC(CCN3CCN(CC(=O)F)CC3)C2)nc1
InChIInChI=1S/C19H27FN4O2.C2H6/c1-15(25)17-2-3-19(21-12-17)24-7-5-16(13-24)4-6-22-8-10-23(11-9-22)14-18(20)26;1-2/h2-3,12,16H,4-11,13-14H2,1H3;1-2H3
InChIKeyKGRVGAKFPBARDB-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.64
Rot. Bonds7

About 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane

2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane (PubChem CID 170739246) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane.

Molecular Properties

Compound Name2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane
PubChem CID170739246
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane
SMILESCC.CC(=O)c1ccc(N2CCC(CCN3CCN(CC(=O)F)CC3)C2)nc1
InChIInChI=1S/C19H27FN4O2.C2H6/c1-15(25)17-2-3-19(21-12-17)24-7-5-16(13-24)4-6-22-8-10-23(11-9-22)14-18(20)26;1-2/h2-3,12,16H,4-11,13-14H2,1H3;1-2H3
InChIKeyKGRVGAKFPBARDB-UHFFFAOYSA-N
XLogP2.64
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]ethanone
CID 124615419
1-[6-(3,4-dimethylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 115886198
6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 115658002
6-[3-(2-aminoethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 114802345
6-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129371025
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
ethyl 1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004
1-[6-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-pyridinyl]ethanone
CID 100694485
1-[6-(3-methoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 103894520
6-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 107227673
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane?
The IUPAC name of 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane (CID 170739246) is 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane.
What is the SMILES notation for 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane?
The canonical SMILES for 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane is CC.CC(=O)c1ccc(N2CCC(CCN3CCN(CC(=O)F)CC3)C2)nc1.
What is the InChIKey of 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane?
The InChIKey is KGRVGAKFPBARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2.C2H6/c1-15(25)17-2-3-19(21-12-17)24-7-5-16(13-24)4-6-22-8-10-23(11-9-22)14-18(20)26;1-2/h2-3,12,16H,4-11,13-14H2,1H3;1-2H3.
What are the key properties of 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane?
2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane has a molecular weight of 392.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(5-acetyl-2-pyridinyl)pyrrolidin-3-yl]ethyl]piperazin-1-yl]acetyl fluoride;ethane is sourced from PubChem (CID 170739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).