1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone

C22H24FN7O — CID 129266285

IUPAC1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCNCC3)nc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H24FN7O/c1-15(31)22-19(25-13-16-3-2-4-17(23)11-16)12-20(28-29-22)27-18-5-6-21(26-14-18)30-9-7-24-8-10-30/h2-6,11-12,14,24H,7-10,13H2,1H3,(H2,25,27,28)
InChIKeyXOLLTCOEFKRDOF-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.98
Rot. Bonds7

About 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone

1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone (PubChem CID 129266285) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone
PubChem CID129266285
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCNCC3)nc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H24FN7O/c1-15(31)22-19(25-13-16-3-2-4-17(23)11-16)12-20(28-29-22)27-18-5-6-21(26-14-18)30-9-7-24-8-10-30/h2-6,11-12,14,24H,7-10,13H2,1H3,(H2,25,27,28)
InChIKeyXOLLTCOEFKRDOF-UHFFFAOYSA-N
XLogP2.98
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone (CID 129266285) is 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCNCC3)nc2)cc1NCc1cccc(F)c1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone?
The InChIKey is XOLLTCOEFKRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-15(31)22-19(25-13-16-3-2-4-17(23)11-16)12-20(28-29-22)27-18-5-6-21(26-14-18)30-9-7-24-8-10-30/h2-6,11-12,14,24H,7-10,13H2,1H3,(H2,25,27,28).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone?
1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone has a molecular weight of 421.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).