4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide

C17H17F3N6O4S — CID 138620527

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2C(F)(F)F)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H17F3N6O4S/c1-21-16(28)13-10(23-14-11(31(2,29)30)4-3-5-22-14)7-12(25-26-13)24-15(27)8-6-9(8)17(18,19)20/h3-5,7-9H,6H2,1-2H3,(H,21,28)(H2,22,23,24,25,27)/t8-,9-/m1/s1/i1D3
InChIKeyFFXJKRGIYNIHPX-BZWXJOEASA-N
MW461.44 g/mol
LogP1.52
Rot. Bonds7

About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide

4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide (PubChem CID 138620527) has the molecular formula C17H17F3N6O4S and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide
PubChem CID138620527
Molecular FormulaC17H17F3N6O4S
Molecular Weight461.44 g/mol
Exact Mass461.12
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2C(F)(F)F)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C17H17F3N6O4S/c1-21-16(28)13-10(23-14-11(31(2,29)30)4-3-5-22-14)7-12(25-26-13)24-15(27)8-6-9(8)17(18,19)20/h3-5,7-9H,6H2,1-2H3,(H,21,28)(H2,22,23,24,25,27)/t8-,9-/m1/s1/i1D3
InChIKeyFFXJKRGIYNIHPX-BZWXJOEASA-N
XLogP1.52
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide (CID 138620527) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2C(F)(F)F)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide?
The InChIKey is FFXJKRGIYNIHPX-BZWXJOEASA-N. The full InChI is InChI=1S/C17H17F3N6O4S/c1-21-16(28)13-10(23-14-11(31(2,29)30)4-3-5-22-14)7-12(25-26-13)24-15(27)8-6-9(8)17(18,19)20/h3-5,7-9H,6H2,1-2H3,(H,21,28)(H2,22,23,24,25,27)/t8-,9-/m1/s1/i1D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)-6-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 138620527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).