4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide

C17H15F3N8O3S — CID 152651263

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(F)(F)F)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H15F3N8O3S/c1-21-16(29)14-9(23-15-10(32(2,30)31)4-3-7-22-15)8-13(27-28-14)24-12-6-5-11(25-26-12)17(18,19)20/h3-8H,1-2H3,(H,21,29)(H2,22,23,24,26,27)/i1D3
InChIKeyZHPHXMRDXODPJG-FIBGUPNXSA-N
MW471.44 g/mol
LogP1.93
Rot. Bonds7

About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide

4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide (PubChem CID 152651263) has the molecular formula C17H15F3N8O3S and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide
PubChem CID152651263
Molecular FormulaC17H15F3N8O3S
Molecular Weight471.44 g/mol
Exact Mass471.11
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(F)(F)F)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H15F3N8O3S/c1-21-16(29)14-9(23-15-10(32(2,30)31)4-3-7-22-15)8-13(27-28-14)24-12-6-5-11(25-26-12)17(18,19)20/h3-8H,1-2H3,(H,21,29)(H2,22,23,24,26,27)/i1D3
InChIKeyZHPHXMRDXODPJG-FIBGUPNXSA-N
XLogP1.93
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide (CID 152651263) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(F)(F)F)nn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide?
The InChIKey is ZHPHXMRDXODPJG-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H15F3N8O3S/c1-21-16(29)14-9(23-15-10(32(2,30)31)4-3-7-22-15)8-13(27-28-14)24-12-6-5-11(25-26-12)17(18,19)20/h3-8H,1-2H3,(H,21,29)(H2,22,23,24,26,27)/i1D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 152651263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).