6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C28H26FN3O5S — CID 131989933

IUPAC6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(CO)ccc3F)ccc2C(=O)NS(=O)(=O)c2cccc(C)n2)c(C)c1
InChIInChI=1S/C28H26FN3O5S/c1-16-12-17(2)26(18(3)13-16)37-28-21(27(34)32-38(35,36)25-7-5-6-19(4)30-25)9-11-24(31-28)22-14-20(15-33)8-10-23(22)29/h5-14,33H,15H2,1-4H3,(H,32,34)
InChIKeyGVJFQSDPEABZEH-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.92
Rot. Bonds7

About 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 131989933) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID131989933
Molecular FormulaC28H26FN3O5S
Molecular Weight535.60 g/mol
Exact Mass535.16
IUPAC Name6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(-c3cc(CO)ccc3F)ccc2C(=O)NS(=O)(=O)c2cccc(C)n2)c(C)c1
InChIInChI=1S/C28H26FN3O5S/c1-16-12-17(2)26(18(3)13-16)37-28-21(27(34)32-38(35,36)25-7-5-6-19(4)30-25)9-11-24(31-28)22-14-20(15-33)8-10-23(22)29/h5-14,33H,15H2,1-4H3,(H,32,34)
InChIKeyGVJFQSDPEABZEH-UHFFFAOYSA-N
XLogP4.92
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 131989933) is 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(CO)ccc3F)ccc2C(=O)NS(=O)(=O)c2cccc(C)n2)c(C)c1.
What is the InChIKey of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is GVJFQSDPEABZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-16-12-17(2)26(18(3)13-16)37-28-21(27(34)32-38(35,36)25-7-5-6-19(4)30-25)9-11-24(31-28)22-14-20(15-33)8-10-23(22)29/h5-14,33H,15H2,1-4H3,(H,32,34).
What are the key properties of 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-5-(hydroxymethyl)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 131989933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).