[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate

C20H17ClFN3O3 — CID 175585520

IUPAC[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate
SMILESCCCC(=O)Oc1ccnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1N
InChIInChI=1S/C20H17ClFN3O3/c1-2-3-17(26)28-16-8-9-24-19(18(16)23)12-4-6-14(7-5-12)27-20-15(22)10-13(21)11-25-20/h4-11H,2-3,23H2,1H3
InChIKeyOACICAWTTJEMRQ-UHFFFAOYSA-N
MW401.83 g/mol
LogP5.02
Rot. Bonds6

About [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate

[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate (PubChem CID 175585520) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate.

Molecular Properties

Compound Name[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate
PubChem CID175585520
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate
SMILESCCCC(=O)Oc1ccnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1N
InChIInChI=1S/C20H17ClFN3O3/c1-2-3-17(26)28-16-8-9-24-19(18(16)23)12-4-6-14(7-5-12)27-20-15(22)10-13(21)11-25-20/h4-11H,2-3,23H2,1H3
InChIKeyOACICAWTTJEMRQ-UHFFFAOYSA-N
XLogP5.02
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate?
The IUPAC name of [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate (CID 175585520) is [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate.
What is the SMILES notation for [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate?
The canonical SMILES for [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate is CCCC(=O)Oc1ccnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1N.
What is the InChIKey of [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate?
The InChIKey is OACICAWTTJEMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-2-3-17(26)28-16-8-9-24-19(18(16)23)12-4-6-14(7-5-12)27-20-15(22)10-13(21)11-25-20/h4-11H,2-3,23H2,1H3.
What are the key properties of [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate?
[3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate has a molecular weight of 401.83 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-4-pyridinyl] butanoate is sourced from PubChem (CID 175585520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).