2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide

C23H18FN3O4S — CID 71242055

IUPAC2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1F
InChIInChI=1S/C23H18FN3O4S/c1-32(29,30)22-7-6-14(10-18(22)24)15-11-19-16(4-2-8-26-19)21(12-15)31-13-20-17(23(25)28)5-3-9-27-20/h2-12H,13H2,1H3,(H2,25,28)
InChIKeyAXIUTRFIBHWRHW-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.52
Rot. Bonds6

About 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide

2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide (PubChem CID 71242055) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
PubChem CID71242055
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1F
InChIInChI=1S/C23H18FN3O4S/c1-32(29,30)22-7-6-14(10-18(22)24)15-11-19-16(4-2-8-26-19)21(12-15)31-13-20-17(23(25)28)5-3-9-27-20/h2-12H,13H2,1H3,(H2,25,28)
InChIKeyAXIUTRFIBHWRHW-UHFFFAOYSA-N
XLogP3.52
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide (CID 71242055) is 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1F.
What is the InChIKey of 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
The InChIKey is AXIUTRFIBHWRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-32(29,30)22-7-6-14(10-18(22)24)15-11-19-16(4-2-8-26-19)21(12-15)31-13-20-17(23(25)28)5-3-9-27-20/h2-12H,13H2,1H3,(H2,25,28).
What are the key properties of 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide?
2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-fluoro-4-methylsulfonylphenyl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide is sourced from PubChem (CID 71242055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).