5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

C25H23FN2O4 — CID 24811550

IUPAC5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIInChI=1S/C25H23FN2O4/c26-23-9-6-19(14-27-23)18-5-8-22(21(13-18)25(31)32)28-24(30)10-2-15-1-3-17-12-20(29)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,29H,2,5,8,10,13H2,(H,28,30)(H,31,32)
InChIKeyHASLRSOJAVCZLP-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.43
Rot. Bonds6

About 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 24811550) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID24811550
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIInChI=1S/C25H23FN2O4/c26-23-9-6-19(14-27-23)18-5-8-22(21(13-18)25(31)32)28-24(30)10-2-15-1-3-17-12-20(29)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,29H,2,5,8,10,13H2,(H,28,30)(H,31,32)
InChIKeyHASLRSOJAVCZLP-UHFFFAOYSA-N
XLogP4.43
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid (CID 24811550) is 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is HASLRSOJAVCZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c26-23-9-6-19(14-27-23)18-5-8-22(21(13-18)25(31)32)28-24(30)10-2-15-1-3-17-12-20(29)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,29H,2,5,8,10,13H2,(H,28,30)(H,31,32).
What are the key properties of 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid?
5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 24811550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).