2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid

C12H15FN4O4 — CID 67957701

IUPAC2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(F)CC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN4O4/c1-14-10-9(17(20)21)6-8(12(18)19)11(15-10)16-4-2-7(13)3-5-16/h6-7H,2-5H2,1H3,(H,14,15)(H,18,19)
InChIKeyULMHDJASBITJHG-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid

2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 67957701) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID67957701
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(F)CC2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN4O4/c1-14-10-9(17(20)21)6-8(12(18)19)11(15-10)16-4-2-7(13)3-5-16/h6-7H,2-5H2,1H3,(H,14,15)(H,18,19)
InChIKeyULMHDJASBITJHG-UHFFFAOYSA-N
XLogP1.67
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
CID 71099589
6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 123533202
N-methyl-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 80829989
6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 148614444
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
6-(4-cyclopropylpiperazin-1-yl)-N-methyl-5-nitropyridin-2-amine
CID 80779221
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
2-[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114802883

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid (CID 67957701) is 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid is CNc1nc(N2CCC(F)CC2)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is ULMHDJASBITJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-14-10-9(17(20)21)6-8(12(18)19)11(15-10)16-4-2-7(13)3-5-16/h6-7H,2-5H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 67957701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).