2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid

C18H18FN5O3 — CID 143567491

IUPAC2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid
SMILESCc1ccc(Nc2cnccc2-c2nnc(N(C)C(C)C(=O)O)o2)c(F)c1
InChIInChI=1S/C18H18FN5O3/c1-10-4-5-14(13(19)8-10)21-15-9-20-7-6-12(15)16-22-23-18(27-16)24(3)11(2)17(25)26/h4-9,11,21H,1-3H3,(H,25,26)
InChIKeyKYXYJTBQIJAJGG-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.23
Rot. Bonds6

About 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid

2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid (PubChem CID 143567491) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid
PubChem CID143567491
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid
SMILESCc1ccc(Nc2cnccc2-c2nnc(N(C)C(C)C(=O)O)o2)c(F)c1
InChIInChI=1S/C18H18FN5O3/c1-10-4-5-14(13(19)8-10)21-15-9-20-7-6-12(15)16-22-23-18(27-16)24(3)11(2)17(25)26/h4-9,11,21H,1-3H3,(H,25,26)
InChIKeyKYXYJTBQIJAJGG-UHFFFAOYSA-N
XLogP3.23
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid with MolForge

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Related Compounds

methyl 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]acetate
CID 143567541
[5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]carbamic acid
CID 141187122
3-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 143220427
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
3-aminopropane-1,2-diol;N-(2-fluoro-4-methylphenyl)-4-(1,3,4-oxadiazol-2-yl)pyridin-3-amine
CID 143567494
ethane;3-(2-fluoro-4-methylanilino)pyridine-4-carbonitrile
CID 176938978
4-(2-fluoro-5-methylanilino)pyridine-3-carboxylic acid
CID 81233139
4-diethylphosphanyl-N-(2-fluoro-4-methylphenyl)pyridin-3-amine
CID 169174678
4-[ethyl(methyl)phosphoryl]-N-(2-fluoro-4-methylphenyl)pyridin-3-amine
CID 169174690
5-[3-(4-bromo-2-methylanilino)-4-pyridinyl]-N-ethyl-1,3,4-oxadiazol-2-amine;ethene
CID 143220475
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)furo[3,2-c]pyridine-2-carboxamide
CID 143636209
ethane;3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridine-2-carboxamide;2-methylpropane-1,2-diol
CID 143636167

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid?
The IUPAC name of 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid (CID 143567491) is 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid is Cc1ccc(Nc2cnccc2-c2nnc(N(C)C(C)C(=O)O)o2)c(F)c1.
What is the InChIKey of 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid?
The InChIKey is KYXYJTBQIJAJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-10-4-5-14(13(19)8-10)21-15-9-20-7-6-12(15)16-22-23-18(27-16)24(3)11(2)17(25)26/h4-9,11,21H,1-3H3,(H,25,26).
What are the key properties of 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid?
2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid has a molecular weight of 371.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-fluoro-4-methylanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 143567491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).