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

C21H22FN3O5 — CID 95075646

IUPAC2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)O)C1
InChIInChI=1S/C21H22FN3O5/c1-2-30-21(29)14-4-3-9-25(12-14)18-17(20(27)28)10-16(11-23-18)24-19(26)13-5-7-15(22)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,24,26)(H,27,28)/t14-/m1/s1
InChIKeyZYQHLERHJUAYAE-CQSZACIVSA-N
MW415.42 g/mol
LogP2.95
Rot. Bonds6

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

2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 95075646) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID95075646
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)O)C1
InChIInChI=1S/C21H22FN3O5/c1-2-30-21(29)14-4-3-9-25(12-14)18-17(20(27)28)10-16(11-23-18)24-19(26)13-5-7-15(22)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,24,26)(H,27,28)/t14-/m1/s1
InChIKeyZYQHLERHJUAYAE-CQSZACIVSA-N
XLogP2.95
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 95075662
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
ethyl 1-[5-[(4-fluorobenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 146062774
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95075744
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 95075646) is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is ZYQHLERHJUAYAE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-2-30-21(29)14-4-3-9-25(12-14)18-17(20(27)28)10-16(11-23-18)24-19(26)13-5-7-15(22)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,24,26)(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 95075646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).