2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid

C12H12FN3O2 — CID 114034417

IUPAC2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid
SMILESN#CCCN(c1ncc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C12H12FN3O2/c13-8-6-10(12(17)18)11(15-7-8)16(5-1-4-14)9-2-3-9/h6-7,9H,1-3,5H2,(H,17,18)
InChIKeyKFJDDVIRRGFYIB-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.80
Rot. Bonds5

About 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid

2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid (PubChem CID 114034417) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid
PubChem CID114034417
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid
SMILESN#CCCN(c1ncc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C12H12FN3O2/c13-8-6-10(12(17)18)11(15-7-8)16(5-1-4-14)9-2-3-9/h6-7,9H,1-3,5H2,(H,17,18)
InChIKeyKFJDDVIRRGFYIB-UHFFFAOYSA-N
XLogP1.80
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyanoethyl(cyclopropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244340
2-[cycloheptyl(methyl)amino]-5-fluoropyridine-3-carboxylic acid
CID 114034377
2-[2-cyanoethyl(cyclopropyl)amino]-6-fluorobenzoic acid
CID 114065219
4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974291
3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile
CID 54996513
methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]pyridine-4-carboxylate
CID 114090241
6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 54997298
3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
CID 54997247
3-[cyclopropyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile
CID 136972973
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
3-[(2-amino-5-methylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
CID 80809861
5-bromo-2-[ethyl(piperidin-4-yl)amino]pyridine-3-carboxylic acid
CID 62000578

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid (CID 114034417) is 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid is N#CCCN(c1ncc(F)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is KFJDDVIRRGFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-6-10(12(17)18)11(15-7-8)16(5-1-4-14)9-2-3-9/h6-7,9H,1-3,5H2,(H,17,18).
What are the key properties of 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid?
2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(cyclopropyl)amino]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 114034417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).