N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide

C21H24N8O3 — CID 166059686

IUPACN-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
SMILES[2H]C([2H])([2H])NC(=O)Cc1nncc(NC(=O)C2CC2)c1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H24N8O3/c1-22-17(30)9-15-18(16(10-24-27-15)26-21(31)12-7-8-12)25-14-6-4-5-13(19(14)32-3)20-23-11-29(2)28-20/h4-6,10-12H,7-9H2,1-3H3,(H,22,30)(H,24,25)(H,26,27,31)/i1D3
InChIKeyMYGDAHHOZKYLAP-FIBGUPNXSA-N
MW439.49 g/mol
LogP1.66
Rot. Bonds9

About N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide

N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide (PubChem CID 166059686) has the molecular formula C21H24N8O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
PubChem CID166059686
Molecular FormulaC21H24N8O3
Molecular Weight439.49 g/mol
Exact Mass439.22
IUPAC NameN-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
SMILES[2H]C([2H])([2H])NC(=O)Cc1nncc(NC(=O)C2CC2)c1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H24N8O3/c1-22-17(30)9-15-18(16(10-24-27-15)26-21(31)12-7-8-12)25-14-6-4-5-13(19(14)32-3)20-23-11-29(2)28-20/h4-6,10-12H,7-9H2,1-3H3,(H,22,30)(H,24,25)(H,26,27,31)/i1D3
InChIKeyMYGDAHHOZKYLAP-FIBGUPNXSA-N
XLogP1.66
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021004
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166858310
5-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175774164
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-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
5-(cyclopropanecarbonylamino)-4-[3-[6-(2-hydroxypropan-2-yl)pyridazin-3-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175858731
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
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157020994
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
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide?
The IUPAC name of 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) is N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide is [2H]C([2H])([2H])NC(=O)Cc1nncc(NC(=O)C2CC2)c1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide?
The InChIKey is MYGDAHHOZKYLAP-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-22-17(30)9-15-18(16(10-24-27-15)26-21(31)12-7-8-12)25-14-6-4-5-13(19(14)32-3)20-23-11-29(2)28-20/h4-6,10-12H,7-9H2,1-3H3,(H,22,30)(H,24,25)(H,26,27,31)/i1D3.
What are the key properties of N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide?
N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 166059686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).