2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane

C25H33ClFN3 — CID 163621656

IUPAC2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CCc1ccc(-c2cc(F)ccc2Cl)nn1
InChIInChI=1S/C25H33ClFN3/c1-24(2,3)10-13-30-14-11-25(12-15-30)17-18(25)4-6-20-7-9-23(29-28-20)21-16-19(27)5-8-22(21)26/h5,7-9,16,18H,4,6,10-15,17H2,1-3H3
InChIKeyHOPUUAKXWMEPAF-UHFFFAOYSA-N
MW430.01 g/mol
LogP6.41
Rot. Bonds6

About 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane

2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane (PubChem CID 163621656) has the molecular formula C25H33ClFN3 and a molecular weight of 430.01 g/mol. Its IUPAC name is 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane
PubChem CID163621656
Molecular FormulaC25H33ClFN3
Molecular Weight430.01 g/mol
Exact Mass429.23
IUPAC Name2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CCc1ccc(-c2cc(F)ccc2Cl)nn1
InChIInChI=1S/C25H33ClFN3/c1-24(2,3)10-13-30-14-11-25(12-15-30)17-18(25)4-6-20-7-9-23(29-28-20)21-16-19(27)5-8-22(21)26/h5,7-9,16,18H,4,6,10-15,17H2,1-3H3
InChIKeyHOPUUAKXWMEPAF-UHFFFAOYSA-N
XLogP6.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.01
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane?
The IUPAC name of 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane (CID 163621656) is 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane.
What is the SMILES notation for 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane?
The canonical SMILES for 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane is CC(C)(C)CCN1CCC2(CC1)CC2CCc1ccc(-c2cc(F)ccc2Cl)nn1.
What is the InChIKey of 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane?
The InChIKey is HOPUUAKXWMEPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3/c1-24(2,3)10-13-30-14-11-25(12-15-30)17-18(25)4-6-20-7-9-23(29-28-20)21-16-19(27)5-8-22(21)26/h5,7-9,16,18H,4,6,10-15,17H2,1-3H3.
What are the key properties of 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane?
2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane has a molecular weight of 430.01 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane is sourced from PubChem (CID 163621656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).