4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H23ClN8O3 — CID 172815649

IUPAC4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(Cl)cc(-c2cnn(CC)n2)c1OC
InChIInChI=1S/C21H23ClN8O3/c1-4-30-24-10-16(29-30)13-7-12(22)8-15(19(13)33-3)25-14-9-17(26-20(31)11-5-6-11)27-28-18(14)21(32)23-2/h7-11H,4-6H2,1-3H3,(H,23,32)(H2,25,26,27,31)/i2D3
InChIKeySTSHPZSHJYPZQA-BMSJAHLVSA-N
MW473.94 g/mol
LogP2.87
Rot. Bonds9

About 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 172815649) has the molecular formula C21H23ClN8O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID172815649
Molecular FormulaC21H23ClN8O3
Molecular Weight473.94 g/mol
Exact Mass473.18
IUPAC Name4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(Cl)cc(-c2cnn(CC)n2)c1OC
InChIInChI=1S/C21H23ClN8O3/c1-4-30-24-10-16(29-30)13-7-12(22)8-15(19(13)33-3)25-14-9-17(26-20(31)11-5-6-11)27-28-18(14)21(32)23-2/h7-11H,4-6H2,1-3H3,(H,23,32)(H2,25,26,27,31)/i2D3
InChIKeySTSHPZSHJYPZQA-BMSJAHLVSA-N
XLogP2.87
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963
6-(cyclopropanecarbonylamino)-4-[3-(2-cyclopropyltriazol-4-yl)-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822314
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584870
6-(cyclopropanecarbonylamino)-4-[5-ethyl-2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167705488
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(1-hydroxyethyl)pyrazin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166492838
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584830
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 172815649) is 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(Cl)cc(-c2cnn(CC)n2)c1OC.
What is the InChIKey of 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is STSHPZSHJYPZQA-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H23ClN8O3/c1-4-30-24-10-16(29-30)13-7-12(22)8-15(19(13)33-3)25-14-9-17(26-20(31)11-5-6-11)27-28-18(14)21(32)23-2/h7-11H,4-6H2,1-3H3,(H,23,32)(H2,25,26,27,31)/i2D3.
What are the key properties of 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(2-ethyltriazol-4-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 172815649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).