4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C21H26FN3O5 — CID 66895344

IUPAC4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCCCOc1ccc(Nc2nccc(OC3CCN(C(=O)O)CC3)c2OC)c(F)c1
InChIInChI=1S/C21H26FN3O5/c1-3-12-29-15-4-5-17(16(22)13-15)24-20-19(28-2)18(6-9-23-20)30-14-7-10-25(11-8-14)21(26)27/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyMNMNRUCHDDXRDS-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.28
Rot. Bonds8

About 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid

4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 66895344) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID66895344
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCCCOc1ccc(Nc2nccc(OC3CCN(C(=O)O)CC3)c2OC)c(F)c1
InChIInChI=1S/C21H26FN3O5/c1-3-12-29-15-4-5-17(16(22)13-15)24-20-19(28-2)18(6-9-23-20)30-14-7-10-25(11-8-14)21(26)27/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyMNMNRUCHDDXRDS-UHFFFAOYSA-N
XLogP4.28
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 66895344) is 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid is CCCOc1ccc(Nc2nccc(OC3CCN(C(=O)O)CC3)c2OC)c(F)c1.
What is the InChIKey of 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is MNMNRUCHDDXRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-3-12-29-15-4-5-17(16(22)13-15)24-20-19(28-2)18(6-9-23-20)30-14-7-10-25(11-8-14)21(26)27/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 419.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66895344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).