[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol

C20H17Cl2FN2O2 — CID 21110829

IUPAC[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol
SMILESCC(Oc1cc(-c2cccc(CO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H17Cl2FN2O2/c1-11(18-15(21)5-6-16(23)19(18)22)27-17-8-14(9-25-20(17)24)13-4-2-3-12(7-13)10-26/h2-9,11,26H,10H2,1H3,(H2,24,25)
InChIKeyFQNFURORIUWZRG-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.41
Rot. Bonds5

About [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol

[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol (PubChem CID 21110829) has the molecular formula C20H17Cl2FN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol
PubChem CID21110829
Molecular FormulaC20H17Cl2FN2O2
Molecular Weight407.27 g/mol
Exact Mass406.07
IUPAC Name[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol
SMILESCC(Oc1cc(-c2cccc(CO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H17Cl2FN2O2/c1-11(18-15(21)5-6-16(23)19(18)22)27-17-8-14(9-25-20(17)24)13-4-2-3-12(7-13)10-26/h2-9,11,26H,10H2,1H3,(H2,24,25)
InChIKeyFQNFURORIUWZRG-UHFFFAOYSA-N
XLogP5.41
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol?
The IUPAC name of [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol (CID 21110829) is [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol.
What is the SMILES notation for [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol?
The canonical SMILES for [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol is CC(Oc1cc(-c2cccc(CO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol?
The InChIKey is FQNFURORIUWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2/c1-11(18-15(21)5-6-16(23)19(18)22)27-17-8-14(9-25-20(17)24)13-4-2-3-12(7-13)10-26/h2-9,11,26H,10H2,1H3,(H2,24,25).
What are the key properties of [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol?
[3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol has a molecular weight of 407.27 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanol is sourced from PubChem (CID 21110829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).