2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C19H20FN3O5 — CID 169405597

IUPAC2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CN3CCCCC3)c(F)c2)c1C(=O)O
InChIInChI=1S/C19H20FN3O5/c20-12-8-10(4-5-11(12)9-23-6-2-1-3-7-23)13-14(18(25)26)16(21)22-17(24)15(13)19(27)28/h4-5,8H,1-3,6-7,9H2,(H,25,26)(H,27,28)(H3,21,22,24)
InChIKeyYYFZKSGBZGBXCY-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.15
Rot. Bonds5

About 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405597) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405597
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CN3CCCCC3)c(F)c2)c1C(=O)O
InChIInChI=1S/C19H20FN3O5/c20-12-8-10(4-5-11(12)9-23-6-2-1-3-7-23)13-14(18(25)26)16(21)22-17(24)15(13)19(27)28/h4-5,8H,1-3,6-7,9H2,(H,25,26)(H,27,28)(H3,21,22,24)
InChIKeyYYFZKSGBZGBXCY-UHFFFAOYSA-N
XLogP2.15
TPSA136.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405597) is 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(CN3CCCCC3)c(F)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YYFZKSGBZGBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c20-12-8-10(4-5-11(12)9-23-6-2-1-3-7-23)13-14(18(25)26)16(21)22-17(24)15(13)19(27)28/h4-5,8H,1-3,6-7,9H2,(H,25,26)(H,27,28)(H3,21,22,24).
What are the key properties of 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 389.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).