2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid

C14H10FN3O2 — CID 105382235

IUPAC2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid
SMILESN#CCc1ccc(Nc2nccc(C(=O)O)c2F)cc1
InChIInChI=1S/C14H10FN3O2/c15-12-11(14(19)20)6-8-17-13(12)18-10-3-1-9(2-4-10)5-7-16/h1-4,6,8H,5H2,(H,17,18)(H,19,20)
InChIKeyXSNMKLVGHLBNRW-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.73
Rot. Bonds4

About 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid

2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid (PubChem CID 105382235) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid
PubChem CID105382235
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid
SMILESN#CCc1ccc(Nc2nccc(C(=O)O)c2F)cc1
InChIInChI=1S/C14H10FN3O2/c15-12-11(14(19)20)6-8-17-13(12)18-10-3-1-9(2-4-10)5-7-16/h1-4,6,8H,5H2,(H,17,18)(H,19,20)
InChIKeyXSNMKLVGHLBNRW-UHFFFAOYSA-N
XLogP2.73
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid
CID 105381849
3-fluoro-2-(pyrimidin-5-ylamino)pyridine-4-carboxylic acid
CID 107588904
3-fluoro-2-[(6-methyl-3-pyridinyl)amino]pyridine-4-carboxylic acid
CID 105382529
2-(3-bromo-4-fluoroanilino)-3-fluoropyridine-4-carboxylic acid
CID 105382643
5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
CID 113435915
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
CID 82817545
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
2-(3-ethoxyanilino)-3-fluoropyridine-4-carboxylic acid
CID 105382099
2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63616249
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid (CID 105382235) is 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid is N#CCc1ccc(Nc2nccc(C(=O)O)c2F)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid?
The InChIKey is XSNMKLVGHLBNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-12-11(14(19)20)6-8-17-13(12)18-10-3-1-9(2-4-10)5-7-16/h1-4,6,8H,5H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid?
2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 105382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).