5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C21H24FN3O3S — CID 59984467

IUPAC5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)C(C)C)C2)c1
InChIInChI=1S/C21H24FN3O3S/c1-13(2)21(27)25-8-7-15(12-25)24-19(26)18-9-14(22)11-23-20(18)28-16-5-4-6-17(10-16)29-3/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,26)
InChIKeyROPFGUNHABPTNI-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.72
Rot. Bonds6

About 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 59984467) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID59984467
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)C(C)C)C2)c1
InChIInChI=1S/C21H24FN3O3S/c1-13(2)21(27)25-8-7-15(12-25)24-19(26)18-9-14(22)11-23-20(18)28-16-5-4-6-17(10-16)29-3/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,26)
InChIKeyROPFGUNHABPTNI-UHFFFAOYSA-N
XLogP3.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 59984467) is 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)C(C)C)C2)c1.
What is the InChIKey of 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is ROPFGUNHABPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-13(2)21(27)25-8-7-15(12-25)24-19(26)18-9-14(22)11-23-20(18)28-16-5-4-6-17(10-16)29-3/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,26).
What are the key properties of 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 59984467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).