1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C16H23FN4O2 — CID 128988151

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C16H23FN4O2/c17-13-9-14(12-22)21(10-13)16(23)11-19-5-7-20(8-6-19)15-3-1-2-4-18-15/h1-4,13-14,22H,5-12H2/t13-,14-/m0/s1
InChIKeyDRQPSHKTYVGBQB-KBPBESRZSA-N
MW322.38 g/mol
LogP0.13
Rot. Bonds4

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 128988151) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID128988151
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C16H23FN4O2/c17-13-9-14(12-22)21(10-13)16(23)11-19-5-7-20(8-6-19)15-3-1-2-4-18-15/h1-4,13-14,22H,5-12H2/t13-,14-/m0/s1
InChIKeyDRQPSHKTYVGBQB-KBPBESRZSA-N
XLogP0.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
1-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 136545295
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 119651248
1-(4-hydroxypiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 111446252
1-piperazin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119402906
1-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1483802
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199552
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 120817988

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 128988151) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccn2)CC1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is DRQPSHKTYVGBQB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN4O2/c17-13-9-14(12-22)21(10-13)16(23)11-19-5-7-20(8-6-19)15-3-1-2-4-18-15/h1-4,13-14,22H,5-12H2/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 322.38 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 128988151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).