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

C28H34FN5O4S — CID 11410320

IUPAC5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C(C)C)n(CCO)n3)CC2)c1
InChIInChI=1S/C28H34FN5O4S/c1-17(2)25-15-24(33-34(25)11-12-35)27(37)32-20-9-7-19(8-10-20)31-26(36)23-13-18(29)16-30-28(23)38-21-5-4-6-22(14-21)39-3/h4-6,13-17,19-20,35H,7-12H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyPRJFHCSYRARKRU-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.52
Rot. Bonds10

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

5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11410320) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11410320
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C(C)C)n(CCO)n3)CC2)c1
InChIInChI=1S/C28H34FN5O4S/c1-17(2)25-15-24(33-34(25)11-12-35)27(37)32-20-9-7-19(8-10-20)31-26(36)23-13-18(29)16-30-28(23)38-21-5-4-6-22(14-21)39-3/h4-6,13-17,19-20,35H,7-12H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyPRJFHCSYRARKRU-UHFFFAOYSA-N
XLogP4.52
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.52
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-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11410320) is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cc(C(C)C)n(CCO)n3)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is PRJFHCSYRARKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-17(2)25-15-24(33-34(25)11-12-35)27(37)32-20-9-7-19(8-10-20)31-26(36)23-13-18(29)16-30-28(23)38-21-5-4-6-22(14-21)39-3/h4-6,13-17,19-20,35H,7-12H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.52, 10 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-propan-2-ylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11410320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).