3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H21ClFN3O2 — CID 138693043

IUPAC3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(Cl)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccc2ccccc2c1
InChIInChI=1S/C25H21ClFN3O2/c26-23-18(12-28)19(17-10-5-13-3-1-2-4-16(13)11-17)21(27)24(30-23)29-22-15-8-6-14(7-9-15)20(22)25(31)32/h1-5,10-11,14-15,20,22H,6-9H2,(H,29,30)(H,31,32)
InChIKeyJLDGXGDSFGCBAB-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.87
Rot. Bonds4

About 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138693043) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138693043
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(Cl)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccc2ccccc2c1
InChIInChI=1S/C25H21ClFN3O2/c26-23-18(12-28)19(17-10-5-13-3-1-2-4-16(13)11-17)21(27)24(30-23)29-22-15-8-6-14(7-9-15)20(22)25(31)32/h1-5,10-11,14-15,20,22H,6-9H2,(H,29,30)(H,31,32)
InChIKeyJLDGXGDSFGCBAB-UHFFFAOYSA-N
XLogP5.87
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.87
H-Bond Donors ≤ 52
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 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138693043) is 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(Cl)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccc2ccccc2c1.
What is the InChIKey of 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JLDGXGDSFGCBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-23-18(12-28)19(17-10-5-13-3-1-2-4-16(13)11-17)21(27)24(30-23)29-22-15-8-6-14(7-9-15)20(22)25(31)32/h1-5,10-11,14-15,20,22H,6-9H2,(H,29,30)(H,31,32).
What are the key properties of 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 449.91 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-cyano-3-fluoro-4-naphthalen-2-yl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138693043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).