4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid

C22H23F2N3O5 — CID 22058473

IUPAC4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23F2N3O5/c23-13-1-7-17(8-2-13)32-22-18(11-14(24)12-25-22)21(31)27-16-5-3-15(4-6-16)26-19(28)9-10-20(29)30/h1-2,7-8,11-12,15-16H,3-6,9-10H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyAYAZRVNYUVVQOR-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.17
Rot. Bonds8

About 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid

4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 22058473) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID22058473
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23F2N3O5/c23-13-1-7-17(8-2-13)32-22-18(11-14(24)12-25-22)21(31)27-16-5-3-15(4-6-16)26-19(28)9-10-20(29)30/h1-2,7-8,11-12,15-16H,3-6,9-10H2,(H,26,28)(H,27,31)(H,29,30)
InChIKeyAYAZRVNYUVVQOR-UHFFFAOYSA-N
XLogP3.17
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid (CID 22058473) is 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is AYAZRVNYUVVQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c23-13-1-7-17(8-2-13)32-22-18(11-14(24)12-25-22)21(31)27-16-5-3-15(4-6-16)26-19(28)9-10-20(29)30/h1-2,7-8,11-12,15-16H,3-6,9-10H2,(H,26,28)(H,27,31)(H,29,30).
What are the key properties of 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid?
4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 447.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22058473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).