6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid

C21H27FN2O3 — CID 118736686

IUPAC6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(OCC(C)CF)c(C(C)C)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-19(18(10-17)14(2)3)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26)
InChIKeyGZUNYNSCGWSKRA-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.05
Rot. Bonds9

About 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid

6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 118736686) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID118736686
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(OCC(C)CF)c(C(C)C)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-19(18(10-17)14(2)3)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26)
InChIKeyGZUNYNSCGWSKRA-UHFFFAOYSA-N
XLogP5.05
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 118736686) is 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(OCC(C)CF)c(C(C)C)c1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is GZUNYNSCGWSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-5-24(20-9-6-16(12-23-20)21(25)26)17-7-8-19(18(10-17)14(2)3)27-13-15(4)11-22/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,25,26).
What are the key properties of 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-4-(3-fluoro-2-methylpropoxy)-3-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118736686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).