5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C27H28FN3O4S — CID 11168146

IUPAC5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)Cc3ccccc3O)CC2)c1
InChIInChI=1S/C27H28FN3O4S/c1-36-22-7-4-6-21(15-22)35-27-23(14-18(28)16-29-27)26(34)31-20-11-9-19(10-12-20)30-25(33)13-17-5-2-3-8-24(17)32/h2-8,14-16,19-20,32H,9-13H2,1H3,(H,30,33)(H,31,34)
InChIKeyYFBAXGDDPJICCK-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.84
Rot. Bonds8

About 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11168146) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11168146
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)Cc3ccccc3O)CC2)c1
InChIInChI=1S/C27H28FN3O4S/c1-36-22-7-4-6-21(15-22)35-27-23(14-18(28)16-29-27)26(34)31-20-11-9-19(10-12-20)30-25(33)13-17-5-2-3-8-24(17)32/h2-8,14-16,19-20,32H,9-13H2,1H3,(H,30,33)(H,31,34)
InChIKeyYFBAXGDDPJICCK-UHFFFAOYSA-N
XLogP4.84
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11168146) is 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)Cc3ccccc3O)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is YFBAXGDDPJICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-36-22-7-4-6-21(15-22)35-27-23(14-18(28)16-29-27)26(34)31-20-11-9-19(10-12-20)30-25(33)13-17-5-2-3-8-24(17)32/h2-8,14-16,19-20,32H,9-13H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11168146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).