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

C21H21N9O3 — CID 157021004

IUPAC5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)c(C#N)c1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O3/c1-23-21(32)16-15(13(9-22)19(28-27-16)26-20(31)11-7-8-11)25-14-6-4-5-12(17(14)33-3)18-24-10-30(2)29-18/h4-6,10-11H,7-8H2,1-3H3,(H,23,32)(H2,25,26,28,31)/i1D3
InChIKeyNYIBJKKQENWOJJ-FIBGUPNXSA-N
MW450.48 g/mol
LogP1.60
Rot. Bonds8

About 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157021004) has the molecular formula C21H21N9O3 and a molecular weight of 450.48 g/mol. Its IUPAC name is 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID157021004
Molecular FormulaC21H21N9O3
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)c(C#N)c1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O3/c1-23-21(32)16-15(13(9-22)19(28-27-16)26-20(31)11-7-8-11)25-14-6-4-5-12(17(14)33-3)18-24-10-30(2)29-18/h4-6,10-11H,7-8H2,1-3H3,(H,23,32)(H2,25,26,28,31)/i1D3
InChIKeyNYIBJKKQENWOJJ-FIBGUPNXSA-N
XLogP1.60
TPSA159.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 167316505
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-[cyclopropanecarbonyl(propan-2-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171457746
N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
CID 166059686
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(3-methyl-2-oxoimidazolidin-1-yl)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270630
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270626
6-[[2-methoxyethyl(methyl)carbamoyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 168736606

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157021004) is 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)c(C#N)c1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is NYIBJKKQENWOJJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N9O3/c1-23-21(32)16-15(13(9-22)19(28-27-16)26-20(31)11-7-8-11)25-14-6-4-5-12(17(14)33-3)18-24-10-30(2)29-18/h4-6,10-11H,7-8H2,1-3H3,(H,23,32)(H2,25,26,28,31)/i1D3.
What are the key properties of 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157021004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).