5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C26H30FN5O4S — CID 11466675

IUPAC5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C)n(CCO)n3)CC2)c1
InChIInChI=1S/C26H30FN5O4S/c1-16-12-23(31-32(16)10-11-33)25(35)30-19-8-6-18(7-9-19)29-24(34)22-13-17(27)15-28-26(22)36-20-4-3-5-21(14-20)37-2/h3-5,12-15,18-19,33H,6-11H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyIYPCJECSFVWVKO-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.70
Rot. Bonds9

About 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11466675) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11466675
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C)n(CCO)n3)CC2)c1
InChIInChI=1S/C26H30FN5O4S/c1-16-12-23(31-32(16)10-11-33)25(35)30-19-8-6-18(7-9-19)29-24(34)22-13-17(27)15-28-26(22)36-20-4-3-5-21(14-20)37-2/h3-5,12-15,18-19,33H,6-11H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyIYPCJECSFVWVKO-UHFFFAOYSA-N
XLogP3.70
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11466675) is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C)n(CCO)n3)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is IYPCJECSFVWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-16-12-23(31-32(16)10-11-33)25(35)30-19-8-6-18(7-9-19)29-24(34)22-13-17(27)15-28-26(22)36-20-4-3-5-21(14-20)37-2/h3-5,12-15,18-19,33H,6-11H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11466675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).