5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid

C10H7FN2O3 — CID 170473449

IUPAC5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
SMILESNC(=O)CC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C10H7FN2O3/c11-9-7(10(15)16)4-6(5-13-9)2-1-3-8(12)14/h4-5H,3H2,(H2,12,14)(H,15,16)
InChIKeyRGNHGYPSVXSKTH-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.15
Rot. Bonds2

About 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid

5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid (PubChem CID 170473449) has the molecular formula C10H7FN2O3 and a molecular weight of 222.17 g/mol. Its IUPAC name is 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
PubChem CID170473449
Molecular FormulaC10H7FN2O3
Molecular Weight222.17 g/mol
Exact Mass222.04
IUPAC Name5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
SMILESNC(=O)CC#Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C10H7FN2O3/c11-9-7(10(15)16)4-6(5-13-9)2-1-3-8(12)14/h4-5H,3H2,(H2,12,14)(H,15,16)
InChIKeyRGNHGYPSVXSKTH-UHFFFAOYSA-N
XLogP0.15
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
5-ethynyl-2-fluoropyridine-3-carboxylic acid
CID 74892269
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
CID 170474174
4-(5-amino-3-pyridinyl)but-3-ynamide
CID 170472473
2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
CID 170473305
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid (CID 170473449) is 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid is NC(=O)CC#Cc1cnc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid?
The InChIKey is RGNHGYPSVXSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3/c11-9-7(10(15)16)4-6(5-13-9)2-1-3-8(12)14/h4-5H,3H2,(H2,12,14)(H,15,16).
What are the key properties of 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid?
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid has a molecular weight of 222.17 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 170473449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).