6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile

C22H19FN8 — CID 133286721

IUPAC6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccc4nnc(-c5ccccc5F)n4n3)CC2)nc1
InChIInChI=1S/C22H19FN8/c23-18-4-2-1-3-17(18)22-28-27-21-8-6-19(29-31(21)22)26-16-9-11-30(12-10-16)20-7-5-15(13-24)14-25-20/h1-8,14,16H,9-12H2,(H,26,29)
InChIKeyNWULDAOBSGXORF-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.28
Rot. Bonds4

About 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 133286721) has the molecular formula C22H19FN8 and a molecular weight of 414.45 g/mol. Its IUPAC name is 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID133286721
Molecular FormulaC22H19FN8
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccc4nnc(-c5ccccc5F)n4n3)CC2)nc1
InChIInChI=1S/C22H19FN8/c23-18-4-2-1-3-17(18)22-28-27-21-8-6-19(29-31(21)22)26-16-9-11-30(12-10-16)20-7-5-15(13-24)14-25-20/h1-8,14,16H,9-12H2,(H,26,29)
InChIKeyNWULDAOBSGXORF-UHFFFAOYSA-N
XLogP3.28
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-fluorophenyl)-N-(1-phenylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133292271
6-[4-(quinolin-2-ylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286840
3-(2-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133333824
6-[4-[(2-methylphenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119110757
6-[4-[(3,6-dimethylpyrazin-2-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133469882
N-(2-cyclopropyloxan-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 127878745
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
6-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133391043
6-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119110752
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 133411893

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile (CID 133286721) is 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC(Nc3ccc4nnc(-c5ccccc5F)n4n3)CC2)nc1.
What is the InChIKey of 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NWULDAOBSGXORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8/c23-18-4-2-1-3-17(18)22-28-27-21-8-6-19(29-31(21)22)26-16-9-11-30(12-10-16)20-7-5-15(13-24)14-25-20/h1-8,14,16H,9-12H2,(H,26,29).
What are the key properties of 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 414.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133286721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).