5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide

C28H27FN4O4S2 — CID 11215202

IUPAC5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIInChI=1S/C28H27FN4O4S2/c1-38-23-8-3-7-22(16-23)37-28-24(15-19(29)17-31-28)27(34)32-20-10-12-21(13-11-20)33-39(35,36)25-9-2-5-18-6-4-14-30-26(18)25/h2-9,14-17,20-21,33H,10-13H2,1H3,(H,32,34)
InChIKeyZLABLWTWMVUWDD-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.30
Rot. Bonds8

About 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide

5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide (PubChem CID 11215202) has the molecular formula C28H27FN4O4S2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide
PubChem CID11215202
Molecular FormulaC28H27FN4O4S2
Molecular Weight566.68 g/mol
Exact Mass566.15
IUPAC Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIInChI=1S/C28H27FN4O4S2/c1-38-23-8-3-7-22(16-23)37-28-24(15-19(29)17-31-28)27(34)32-20-10-12-21(13-11-20)33-39(35,36)25-9-2-5-18-6-4-14-30-26(18)25/h2-9,14-17,20-21,33H,10-13H2,1H3,(H,32,34)
InChIKeyZLABLWTWMVUWDD-UHFFFAOYSA-N
XLogP5.30
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide (CID 11215202) is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)c1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide?
The InChIKey is ZLABLWTWMVUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S2/c1-38-23-8-3-7-22(16-23)37-28-24(15-19(29)17-31-28)27(34)32-20-10-12-21(13-11-20)33-39(35,36)25-9-2-5-18-6-4-14-30-26(18)25/h2-9,14-17,20-21,33H,10-13H2,1H3,(H,32,34).
What are the key properties of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide?
5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 11215202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).