4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C18H18N6O3S — CID 138911330

IUPAC4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)/i1D3
InChIKeyKUHISBZXQSKCLH-FIBGUPNXSA-N
MW401.47 g/mol
LogP2.12
Rot. Bonds7

About 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138911330) has the molecular formula C18H18N6O3S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138911330
Molecular FormulaC18H18N6O3S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)/i1D3
InChIKeyKUHISBZXQSKCLH-FIBGUPNXSA-N
XLogP2.12
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138911330) is 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is KUHISBZXQSKCLH-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)/i1D3.
What are the key properties of 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138911330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).