4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol

C23H23Cl2FN4O2 — CID 58688114

IUPAC4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol
SMILESCC(Oc1cc(-c2ccc(C3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-13(20-16(24)3-4-17(26)21(20)25)32-18-10-15(12-30-22(18)27)14-2-5-19(29-11-14)23(31)6-8-28-9-7-23/h2-5,10-13,28,31H,6-9H2,1H3,(H2,27,30)
InChIKeyUAENJDGXPXJKKN-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.88
Rot. Bonds5

About 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol

4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol (PubChem CID 58688114) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol
PubChem CID58688114
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC Name4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol
SMILESCC(Oc1cc(-c2ccc(C3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-13(20-16(24)3-4-17(26)21(20)25)32-18-10-15(12-30-22(18)27)14-2-5-19(29-11-14)23(31)6-8-28-9-7-23/h2-5,10-13,28,31H,6-9H2,1H3,(H2,27,30)
InChIKeyUAENJDGXPXJKKN-UHFFFAOYSA-N
XLogP4.88
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol (CID 58688114) is 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol is CC(Oc1cc(-c2ccc(C3(O)CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol?
The InChIKey is UAENJDGXPXJKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-13(20-16(24)3-4-17(26)21(20)25)32-18-10-15(12-30-22(18)27)14-2-5-19(29-11-14)23(31)6-8-28-9-7-23/h2-5,10-13,28,31H,6-9H2,1H3,(H2,27,30).
What are the key properties of 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol?
4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol has a molecular weight of 477.37 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 58688114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).