6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C16H16Cl2N6O4S — CID 154698083

IUPAC6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2(Cl)Cl)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C16H16Cl2N6O4S/c1-19-15(26)12-9(21-13-10(29(2,27)28)4-3-5-20-13)6-11(23-24-12)22-14(25)8-7-16(8,17)18/h3-6,8H,7H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/i1D3
InChIKeyRMQHMFAVLDICNR-FIBGUPNXSA-N
MW462.33 g/mol
LogP1.51
Rot. Bonds7

About 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 154698083) has the molecular formula C16H16Cl2N6O4S and a molecular weight of 462.33 g/mol. Its IUPAC name is 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID154698083
Molecular FormulaC16H16Cl2N6O4S
Molecular Weight462.33 g/mol
Exact Mass461.05
IUPAC Name6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2(Cl)Cl)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C16H16Cl2N6O4S/c1-19-15(26)12-9(21-13-10(29(2,27)28)4-3-5-20-13)6-11(23-24-12)22-14(25)8-7-16(8,17)18/h3-6,8H,7H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/i1D3
InChIKeyRMQHMFAVLDICNR-FIBGUPNXSA-N
XLogP1.51
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 154698083) is 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2(Cl)Cl)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is RMQHMFAVLDICNR-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H16Cl2N6O4S/c1-19-15(26)12-9(21-13-10(29(2,27)28)4-3-5-20-13)6-11(23-24-12)22-14(25)8-7-16(8,17)18/h3-6,8H,7H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/i1D3.
What are the key properties of 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 462.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dichlorocyclopropanecarbonyl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 154698083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).