2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid

C20H22FN3O6S — CID 93055536

IUPAC2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)O)C1
InChIInChI=1S/C20H22FN3O6S/c1-2-30-20(27)13-4-3-9-24(12-13)18-17(19(25)26)10-15(11-22-18)23-31(28,29)16-7-5-14(21)6-8-16/h5-8,10-11,13,23H,2-4,9,12H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyAGBAIWRVOJDMNF-CYBMUJFWSA-N
MW451.48 g/mol
LogP2.50
Rot. Bonds7

About 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 93055536) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID93055536
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)O)C1
InChIInChI=1S/C20H22FN3O6S/c1-2-30-20(27)13-4-3-9-24(12-13)18-17(19(25)26)10-15(11-22-18)23-31(28,29)16-7-5-14(21)6-8-16/h5-8,10-11,13,23H,2-4,9,12H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyAGBAIWRVOJDMNF-CYBMUJFWSA-N
XLogP2.50
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024663
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024930
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024935
5-[(4-acetylphenyl)sulfonylamino]-2-(azocan-1-yl)pyridine-3-carboxylic acid
CID 53056707
5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024932
2-(azocan-1-yl)-5-[(4-bromophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024789

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 93055536) is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid is CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is AGBAIWRVOJDMNF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FN3O6S/c1-2-30-20(27)13-4-3-9-24(12-13)18-17(19(25)26)10-15(11-22-18)23-31(28,29)16-7-5-14(21)6-8-16/h5-8,10-11,13,23H,2-4,9,12H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 93055536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).