6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H21N7O3 — CID 162665191

IUPAC6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIInChI=1S/C21H21N7O3/c1-22-21(30)18-15(10-17(27-28-18)26-20(29)12-6-7-12)25-14-5-3-4-13(19(14)31-2)16-11-23-8-9-24-16/h3-5,8-12H,6-7H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3
InChIKeyDUMJYMDYNVMOFO-FIBGUPNXSA-N
MW422.46 g/mol
LogP2.39
Rot. Bonds8

About 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 162665191) has the molecular formula C21H21N7O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID162665191
Molecular FormulaC21H21N7O3
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIInChI=1S/C21H21N7O3/c1-22-21(30)18-15(10-17(27-28-18)26-20(29)12-6-7-12)25-14-5-3-4-13(19(14)31-2)16-11-23-8-9-24-16/h3-5,8-12H,6-7H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3
InChIKeyDUMJYMDYNVMOFO-FIBGUPNXSA-N
XLogP2.39
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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US11053219, Example 28
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6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
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CID 157028734
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028738
6-(cyclopropanecarbonylamino)-4-[3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028740
6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028746

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 162665191) is 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is DUMJYMDYNVMOFO-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-22-21(30)18-15(10-17(27-28-18)26-20(29)12-6-7-12)25-14-5-3-4-13(19(14)31-2)16-11-23-8-9-24-16/h3-5,8-12H,6-7H2,1-2H3,(H,22,30)(H2,25,26,27,29)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrazin-2-ylanilino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 162665191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).