6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H20N8O3S — CID 150028653

IUPAC6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C3(C#N)CC3)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C21H20N8O3S/c1-23-20(30)18-14(26-19-15(33(2,31)32)4-3-9-24-19)10-17(28-29-18)27-16-6-5-13(11-25-16)21(12-22)7-8-21/h3-6,9-11H,7-8H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)/i1D3
InChIKeyDGTYVIQEQSLTGL-FIBGUPNXSA-N
MW467.53 g/mol
LogP2.07
Rot. Bonds8

About 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 150028653) has the molecular formula C21H20N8O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID150028653
Molecular FormulaC21H20N8O3S
Molecular Weight467.53 g/mol
Exact Mass467.16
IUPAC Name6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C3(C#N)CC3)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C21H20N8O3S/c1-23-20(30)18-14(26-19-15(33(2,31)32)4-3-9-24-19)10-17(28-29-18)27-16-6-5-13(11-25-16)21(12-22)7-8-21/h3-6,9-11H,7-8H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)/i1D3
InChIKeyDGTYVIQEQSLTGL-FIBGUPNXSA-N
XLogP2.07
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 150028653) is 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C3(C#N)CC3)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is DGTYVIQEQSLTGL-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H20N8O3S/c1-23-20(30)18-14(26-19-15(33(2,31)32)4-3-9-24-19)10-17(28-29-18)27-16-6-5-13(11-25-16)21(12-22)7-8-21/h3-6,9-11H,7-8H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)/i1D3.
What are the key properties of 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(1-cyanocyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 150028653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).