5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid

C22H22F2N4O3 — CID 178131793

IUPAC5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H22F2N4O3/c1-2-16-21(29)27-18-9-13(15(23)10-19(18)25-16)11-28-7-5-12(6-8-28)14-3-4-17(22(30)31)26-20(14)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,27,29)(H,30,31)
InChIKeyLBEQFLKWMFIMAM-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.24
Rot. Bonds5

About 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid

5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid (PubChem CID 178131793) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
PubChem CID178131793
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H22F2N4O3/c1-2-16-21(29)27-18-9-13(15(23)10-19(18)25-16)11-28-7-5-12(6-8-28)14-3-4-17(22(30)31)26-20(14)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,27,29)(H,30,31)
InChIKeyLBEQFLKWMFIMAM-UHFFFAOYSA-N
XLogP3.24
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 137639074
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CID 137658451
4-(3-Acetamidophenyl)pyridine-2,6-dicarboxylic acid
CID 137660166
6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 176734391
4-{[6-(Cyclohexylmethyl)pyridine-2-Carbonyl]amino}-3-(Phenylamino)benzoic Acid
CID 124220273
4-{[6-(Cyclohexylmethyl)pyridine-2-Carbonyl]amino}-3-[(4-Fluorophenyl)amino]benzoic Acid
CID 124222746
6-(Ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 139213284
6-(4-Vinylphenylcarbamoyl)pyridine-2-carboxylic acid
CID 118537298
N-[(2R)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-6-methylpyridine-2-carboxamide
CID 95627815
4-[8-(4-Fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carboxylic acid
CID 22224976
6-((4-Fluorobenzyl)carbamoyl)picolinic acid
CID 43558398
6-(4-(4-Fluorobenzyl)piperazine-1-carbonyl)picolinic acid
CID 58073440

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid (CID 178131793) is 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid is CCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The InChIKey is LBEQFLKWMFIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-2-16-21(29)27-18-9-13(15(23)10-19(18)25-16)11-28-7-5-12(6-8-28)14-3-4-17(22(30)31)26-20(14)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 178131793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).