2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane

C25H31ClFN3O — CID 138562192

IUPAC2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H31ClFN3O/c26-22-7-6-19(27)14-21(22)23-8-9-24(29-28-23)31-20-15-25(16-20)10-12-30(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18,20H,1-5,10-13,15-17H2
InChIKeyXYNZTVQAWYPIKZ-UHFFFAOYSA-N
MW443.99 g/mol
LogP6.14
Rot. Bonds5

About 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane

2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane (PubChem CID 138562192) has the molecular formula C25H31ClFN3O and a molecular weight of 443.99 g/mol. Its IUPAC name is 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane
PubChem CID138562192
Molecular FormulaC25H31ClFN3O
Molecular Weight443.99 g/mol
Exact Mass443.21
IUPAC Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H31ClFN3O/c26-22-7-6-19(27)14-21(22)23-8-9-24(29-28-23)31-20-15-25(16-20)10-12-30(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18,20H,1-5,10-13,15-17H2
InChIKeyXYNZTVQAWYPIKZ-UHFFFAOYSA-N
XLogP6.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.99
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane (CID 138562192) is 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane is Fc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCCC5)CC4)C3)nn2)c1.
What is the InChIKey of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane?
The InChIKey is XYNZTVQAWYPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O/c26-22-7-6-19(27)14-21(22)23-8-9-24(29-28-23)31-20-15-25(16-20)10-12-30(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18,20H,1-5,10-13,15-17H2.
What are the key properties of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane?
2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane has a molecular weight of 443.99 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(cyclohexylmethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 138562192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).