4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C21H20F3N7OS — CID 122347587

IUPAC4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C21H20F3N7OS/c22-21(23,24)33-17-5-3-15(4-6-17)27-20(32)31-12-10-30(11-13-31)19-8-7-18(28-29-19)26-16-2-1-9-25-14-16/h1-9,14H,10-13H2,(H,26,28)(H,27,32)
InChIKeyMSACMVDODZVNCB-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.58
Rot. Bonds5

About 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 122347587) has the molecular formula C21H20F3N7OS and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID122347587
Molecular FormulaC21H20F3N7OS
Molecular Weight475.50 g/mol
Exact Mass475.14
IUPAC Name4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C21H20F3N7OS/c22-21(23,24)33-17-5-3-15(4-6-17)27-20(32)31-12-10-30(11-13-31)19-8-7-18(28-29-19)26-16-2-1-9-25-14-16/h1-9,14H,10-13H2,(H,26,28)(H,27,32)
InChIKeyMSACMVDODZVNCB-UHFFFAOYSA-N
XLogP4.58
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(pyridin-4-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347844
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347328
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 42111913
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-(trifluoromethoxy)phenyl]methanone
CID 122347680
N-[4-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 121065024
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347688
1-adamantyl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347614
N-(3,4-difluorophenyl)-4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122347837
(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
(2,4-dichlorophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111892

Frequently Asked Questions

What is the IUPAC name of 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 122347587) is 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1.
What is the InChIKey of 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is MSACMVDODZVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7OS/c22-21(23,24)33-17-5-3-15(4-6-17)27-20(32)31-12-10-30(11-13-31)19-8-7-18(28-29-19)26-16-2-1-9-25-14-16/h1-9,14H,10-13H2,(H,26,28)(H,27,32).
What are the key properties of 4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-[6-(pyridin-3-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 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]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122347587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).