4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid

C23H24F2N2O5 — CID 67561163

IUPAC4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(CC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O5/c24-15-3-7-18(8-4-15)32-23-19(12-16(25)13-26-23)20(28)11-14-1-5-17(6-2-14)27-21(29)9-10-22(30)31/h3-4,7-8,12-14,17H,1-2,5-6,9-11H2,(H,27,29)(H,30,31)
InChIKeyFKZLYNRWCMRVGH-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.26
Rot. Bonds9

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

4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 67561163) has the molecular formula C23H24F2N2O5 and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID67561163
Molecular FormulaC23H24F2N2O5
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(CC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O5/c24-15-3-7-18(8-4-15)32-23-19(12-16(25)13-26-23)20(28)11-14-1-5-17(6-2-14)27-21(29)9-10-22(30)31/h3-4,7-8,12-14,17H,1-2,5-6,9-11H2,(H,27,29)(H,30,31)
InChIKeyFKZLYNRWCMRVGH-UHFFFAOYSA-N
XLogP4.26
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid (CID 67561163) is 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCC(CC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is FKZLYNRWCMRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O5/c24-15-3-7-18(8-4-15)32-23-19(12-16(25)13-26-23)20(28)11-14-1-5-17(6-2-14)27-21(29)9-10-22(30)31/h3-4,7-8,12-14,17H,1-2,5-6,9-11H2,(H,27,29)(H,30,31).
What are the key properties of 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 446.45 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).