[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C21H19F3N6O2 — CID 122347680

IUPAC[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-6-2-1-5-16(17)20(31)30-12-10-29(11-13-30)19-8-7-18(27-28-19)26-15-4-3-9-25-14-15/h1-9,14H,10-13H2,(H,26,27)
InChIKeyBEBUJADOKXRZFV-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.48
Rot. Bonds5

About [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 122347680) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID122347680
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-6-2-1-5-16(17)20(31)30-12-10-29(11-13-30)19-8-7-18(27-28-19)26-15-4-3-9-25-14-15/h1-9,14H,10-13H2,(H,26,27)
InChIKeyBEBUJADOKXRZFV-UHFFFAOYSA-N
XLogP3.48
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122334401
pyridin-4-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347569
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347688
6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850153
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122341284
(2,4-dichlorophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111892
(1-methyltriazol-4-yl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347660
(3,4-dimethylphenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111887
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122339279
1,3-benzothiazol-2-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347643
4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347587
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347645

Frequently Asked Questions

What is the IUPAC name of [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 122347680) is [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1.
What is the InChIKey of [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is BEBUJADOKXRZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)32-17-6-2-1-5-16(17)20(31)30-12-10-29(11-13-30)19-8-7-18(27-28-19)26-15-4-3-9-25-14-15/h1-9,14H,10-13H2,(H,26,27).
What are the key properties of [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 444.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 122347680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).