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

C19H22N8O3S — CID 138620471

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)C)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C19H22N8O3S/c1-11(2)12-7-8-15(25-24-12)23-16-10-13(17(27-26-16)19(28)20-3)22-18-14(31(4,29)30)6-5-9-21-18/h5-11H,1-4H3,(H,20,28)(H2,21,22,23,25,26)/i3D3
InChIKeyLZSYHKDUOLYCCQ-HPRDVNIFSA-N
MW445.52 g/mol
LogP2.04
Rot. Bonds8

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

4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620471) has the molecular formula C19H22N8O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620471
Molecular FormulaC19H22N8O3S
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)C)nn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C19H22N8O3S/c1-11(2)12-7-8-15(25-24-12)23-16-10-13(17(27-26-16)19(28)20-3)22-18-14(31(4,29)30)6-5-9-21-18/h5-11H,1-4H3,(H,20,28)(H2,21,22,23,25,26)/i3D3
InChIKeyLZSYHKDUOLYCCQ-HPRDVNIFSA-N
XLogP2.04
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.04
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]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620471) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)C)nn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is LZSYHKDUOLYCCQ-HPRDVNIFSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-11(2)12-7-8-15(25-24-12)23-16-10-13(17(27-26-16)19(28)20-3)22-18-14(31(4,29)30)6-5-9-21-18/h5-11H,1-4H3,(H,20,28)(H2,21,22,23,25,26)/i3D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.04, 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]-6-[(6-propan-2-ylpyridazin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).