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

C27H28FN3O4S — CID 11398103

IUPAC5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc(C)c3O)CC2)c1
InChIInChI=1S/C27H28FN3O4S/c1-16-5-3-8-22(24(16)32)25(33)30-18-9-11-19(12-10-18)31-26(34)23-13-17(28)15-29-27(23)35-20-6-4-7-21(14-20)36-2/h3-8,13-15,18-19,32H,9-12H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyUBFIICINBMAWQQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.22
Rot. Bonds7

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

5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11398103) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11398103
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc(C)c3O)CC2)c1
InChIInChI=1S/C27H28FN3O4S/c1-16-5-3-8-22(24(16)32)25(33)30-18-9-11-19(12-10-18)31-26(34)23-13-17(28)15-29-27(23)35-20-6-4-7-21(14-20)36-2/h3-8,13-15,18-19,32H,9-12H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyUBFIICINBMAWQQ-UHFFFAOYSA-N
XLogP5.22
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.22
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-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11398103) is 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc(C)c3O)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is UBFIICINBMAWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-16-5-3-8-22(24(16)32)25(33)30-18-9-11-19(12-10-18)31-26(34)23-13-17(28)15-29-27(23)35-20-6-4-7-21(14-20)36-2/h3-8,13-15,18-19,32H,9-12H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[(2-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 5.22, 7 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-hydroxy-3-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).