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

C29H32FN3O5S — CID 11467023

IUPAC5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccc(C)cc3OCCO)CC2)c1
InChIInChI=1S/C29H32FN3O5S/c1-18-6-11-24(26(14-18)37-13-12-34)27(35)32-20-7-9-21(10-8-20)33-28(36)25-15-19(30)17-31-29(25)38-22-4-3-5-23(16-22)39-2/h3-6,11,14-17,20-21,34H,7-10,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyLEDHGBQNYPCUTC-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.89
Rot. Bonds10

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

5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11467023) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11467023
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccc(C)cc3OCCO)CC2)c1
InChIInChI=1S/C29H32FN3O5S/c1-18-6-11-24(26(14-18)37-13-12-34)27(35)32-20-7-9-21(10-8-20)33-28(36)25-15-19(30)17-31-29(25)38-22-4-3-5-23(16-22)39-2/h3-6,11,14-17,20-21,34H,7-10,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyLEDHGBQNYPCUTC-UHFFFAOYSA-N
XLogP4.89
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11467023) is 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccc(C)cc3OCCO)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is LEDHGBQNYPCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-18-6-11-24(26(14-18)37-13-12-34)27(35)32-20-7-9-21(10-8-20)33-28(36)25-15-19(30)17-31-29(25)38-22-4-3-5-23(16-22)39-2/h3-6,11,14-17,20-21,34H,7-10,12-13H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[2-(2-hydroxyethoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11467023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).