4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H21N9O4S — CID 157021012

IUPAC4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NS(=O)(=O)c2ccccn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O4S/c1-22-21(31)18-15(11-16(26-27-18)29-35(32,33)17-9-4-5-10-23-17)25-14-8-6-7-13(19(14)34-3)20-24-12-30(2)28-20/h4-12H,1-3H3,(H,22,31)(H2,25,26,29)/i1D3
InChIKeyFRXKDDKIQZFRIS-FIBGUPNXSA-N
MW498.54 g/mol
LogP1.58
Rot. Bonds9

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157021012) has the molecular formula C21H21N9O4S and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID157021012
Molecular FormulaC21H21N9O4S
Molecular Weight498.54 g/mol
Exact Mass498.16
IUPAC Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NS(=O)(=O)c2ccccn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O4S/c1-22-21(31)18-15(11-16(26-27-18)29-35(32,33)17-9-4-5-10-23-17)25-14-8-6-7-13(19(14)34-3)20-24-12-30(2)28-20/h4-12H,1-3H3,(H,22,31)(H2,25,26,29)/i1D3
InChIKeyFRXKDDKIQZFRIS-FIBGUPNXSA-N
XLogP1.58
TPSA165.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157021012) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NS(=O)(=O)c2ccccn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is FRXKDDKIQZFRIS-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N9O4S/c1-22-21(31)18-15(11-16(26-27-18)29-35(32,33)17-9-4-5-10-23-17)25-14-8-6-7-13(19(14)34-3)20-24-12-30(2)28-20/h4-12H,1-3H3,(H,22,31)(H2,25,26,29)/i1D3.
What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(pyridin-2-ylsulfonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157021012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).