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

C24H24Cl2FN3O2 — CID 69373437

IUPAC1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol
SMILESCC(Oc1cc(-c2ccc(C3(O)CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN3O2/c1-14(21-17(25)6-7-18(27)22(21)26)32-19-11-16(13-30-23(19)28)15-5-8-20(29-12-15)24(31)9-3-2-4-10-24/h5-8,11-14,31H,2-4,9-10H2,1H3,(H2,28,30)
InChIKeyOREXCZCTKWPCBR-UHFFFAOYSA-N
MW476.38 g/mol
LogP6.46
Rot. Bonds5

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

1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol (PubChem CID 69373437) has the molecular formula C24H24Cl2FN3O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol
PubChem CID69373437
Molecular FormulaC24H24Cl2FN3O2
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Name1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol
SMILESCC(Oc1cc(-c2ccc(C3(O)CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H24Cl2FN3O2/c1-14(21-17(25)6-7-18(27)22(21)26)32-19-11-16(13-30-23(19)28)15-5-8-20(29-12-15)24(31)9-3-2-4-10-24/h5-8,11-14,31H,2-4,9-10H2,1H3,(H2,28,30)
InChIKeyOREXCZCTKWPCBR-UHFFFAOYSA-N
XLogP6.46
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol?
The IUPAC name of 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol (CID 69373437) is 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol?
The canonical SMILES for 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol is CC(Oc1cc(-c2ccc(C3(O)CCCCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol?
The InChIKey is OREXCZCTKWPCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O2/c1-14(21-17(25)6-7-18(27)22(21)26)32-19-11-16(13-30-23(19)28)15-5-8-20(29-12-15)24(31)9-3-2-4-10-24/h5-8,11-14,31H,2-4,9-10H2,1H3,(H2,28,30).
What are the key properties of 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol?
1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol has a molecular weight of 476.38 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-pyridinyl]cyclohexan-1-ol is sourced from PubChem (CID 69373437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).