4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide

C17H17F3N8O3S — CID 151058671

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccn(CC(F)(F)F)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H17F3N8O3S/c1-21-16(29)14-10(23-15-11(32(2,30)31)4-3-6-22-15)8-13(25-26-14)24-12-5-7-28(27-12)9-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,29)(H2,22,23,24,25,27)/i1D3
InChIKeyMFRPZMGQNMLGBX-FIBGUPNXSA-N
MW473.46 g/mol
LogP1.88
Rot. Bonds8

About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide

4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide (PubChem CID 151058671) has the molecular formula C17H17F3N8O3S and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide
PubChem CID151058671
Molecular FormulaC17H17F3N8O3S
Molecular Weight473.46 g/mol
Exact Mass473.13
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccn(CC(F)(F)F)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H17F3N8O3S/c1-21-16(29)14-10(23-15-11(32(2,30)31)4-3-6-22-15)8-13(25-26-14)24-12-5-7-28(27-12)9-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,29)(H2,22,23,24,25,27)/i1D3
InChIKeyMFRPZMGQNMLGBX-FIBGUPNXSA-N
XLogP1.88
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.88
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-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide (CID 151058671) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccn(CC(F)(F)F)n2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide?
The InChIKey is MFRPZMGQNMLGBX-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H17F3N8O3S/c1-21-16(29)14-10(23-15-11(32(2,30)31)4-3-6-22-15)8-13(25-26-14)24-12-5-7-28(27-12)9-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,29)(H2,22,23,24,25,27)/i1D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 1.88, 8 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-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 151058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).