N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine

C17H20FN5 — CID 133399616

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine
SMILESFc1ccc(-c2ccc(NCC3CN4CCN3CC4)nn2)cc1
InChIInChI=1S/C17H20FN5/c18-14-3-1-13(2-4-14)16-5-6-17(21-20-16)19-11-15-12-22-7-9-23(15)10-8-22/h1-6,15H,7-12H2,(H,19,21)
InChIKeyWWCGMKYGGDVKPN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.69
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine (PubChem CID 133399616) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine
PubChem CID133399616
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine
SMILESFc1ccc(-c2ccc(NCC3CN4CCN3CC4)nn2)cc1
InChIInChI=1S/C17H20FN5/c18-14-3-1-13(2-4-14)16-5-6-17(21-20-16)19-11-15-12-22-7-9-23(15)10-8-22/h1-6,15H,7-12H2,(H,19,21)
InChIKeyWWCGMKYGGDVKPN-UHFFFAOYSA-N
XLogP1.69
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyridazin-3-amine
CID 29140335
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133399621
6-(4-fluorophenyl)-N-[(2-phenyloxolan-3-yl)methyl]pyridazin-3-amine
CID 133353321
N-(1-cyclopentylpyrrolidin-3-yl)-6-(4-fluorophenyl)pyridazin-3-amine
CID 133292234
6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-(3,5-difluorophenyl)pyridine-3-sulfonamide
CID 133399653
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971920
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 133399633
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanoic acid
CID 82090396
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(4-fluorophenyl)pyridazin-3-amine
CID 10949178
2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268747
6-(4-fluorophenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]pyridazin-3-amine
CID 133325228
6-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)pyridazin-3-amine
CID 133305060

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine (CID 133399616) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine is Fc1ccc(-c2ccc(NCC3CN4CCN3CC4)nn2)cc1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine?
The InChIKey is WWCGMKYGGDVKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c18-14-3-1-13(2-4-14)16-5-6-17(21-20-16)19-11-15-12-22-7-9-23(15)10-8-22/h1-6,15H,7-12H2,(H,19,21).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-amine is sourced from PubChem (CID 133399616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).