N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine

C22H26ClFN4O — CID 142611618

IUPACN-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC3CC4(C3)CN(CC3CCOCC3)C4)nn2)c1
InChIInChI=1S/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)
InChIKeyADMPICHNNHZPIC-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.24
Rot. Bonds5

About N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine

N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine (PubChem CID 142611618) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine
PubChem CID142611618
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC NameN-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC3CC4(C3)CN(CC3CCOCC3)C4)nn2)c1
InChIInChI=1S/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27)
InChIKeyADMPICHNNHZPIC-UHFFFAOYSA-N
XLogP4.24
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine (CID 142611618) is N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine is Fc1ccc(Cl)c(-c2ccc(NC3CC4(C3)CN(CC3CCOCC3)C4)nn2)c1.
What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is ADMPICHNNHZPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O/c23-19-2-1-16(24)9-18(19)20-3-4-21(27-26-20)25-17-10-22(11-17)13-28(14-22)12-15-5-7-29-8-6-15/h1-4,9,15,17H,5-8,10-14H2,(H,25,27).
What are the key properties of N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine?
N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 416.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 142611618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).