4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

C19H19FN4O4 — CID 175368029

IUPAC4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCN(C(=O)O)C(CO)C3)n2)c(F)c1
InChIInChI=1S/C19H19FN4O4/c20-16-8-13(9-21)4-5-14(16)12-28-18-3-1-2-17(22-18)23-6-7-24(19(26)27)15(10-23)11-25/h1-5,8,15,25H,6-7,10-12H2,(H,26,27)
InChIKeyNLJMLWYBZASPOB-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.83
Rot. Bonds5

About 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175368029) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175368029
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCN(C(=O)O)C(CO)C3)n2)c(F)c1
InChIInChI=1S/C19H19FN4O4/c20-16-8-13(9-21)4-5-14(16)12-28-18-3-1-2-17(22-18)23-6-7-24(19(26)27)15(10-23)11-25/h1-5,8,15,25H,6-7,10-12H2,(H,26,27)
InChIKeyNLJMLWYBZASPOB-UHFFFAOYSA-N
XLogP1.83
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylic acid
CID 175742572
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 139208527
4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
CID 170764769
5-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-6-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
CID 164760762
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid
CID 166913554
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1H-pyrrol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 162716099
2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175517508
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737355
2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175368032

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175368029) is 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCN(C(=O)O)C(CO)C3)n2)c(F)c1.
What is the InChIKey of 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is NLJMLWYBZASPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c20-16-8-13(9-21)4-5-14(16)12-28-18-3-1-2-17(22-18)23-6-7-24(19(26)27)15(10-23)11-25/h1-5,8,15,25H,6-7,10-12H2,(H,26,27).
What are the key properties of 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175368029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).