6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C24H26FN7O4 — CID 157028799

IUPAC6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(C)(C)O)cn2)c1OC
InChIInChI=1S/C24H26FN7O4/c1-24(2,35)13-10-27-21(28-11-13)15-7-14(25)8-17(20(15)36-4)29-16-9-18(30-22(33)12-5-6-12)31-32-19(16)23(34)26-3/h7-12,35H,5-6H2,1-4H3,(H,26,34)(H2,29,30,31,33)/i3D3
InChIKeyWNOFBBGAGJRITM-HPRDVNIFSA-N
MW498.53 g/mol
LogP2.76
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157028799) has the molecular formula C24H26FN7O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID157028799
Molecular FormulaC24H26FN7O4
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Name6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(C)(C)O)cn2)c1OC
InChIInChI=1S/C24H26FN7O4/c1-24(2,35)13-10-27-21(28-11-13)15-7-14(25)8-17(20(15)36-4)29-16-9-18(30-22(33)12-5-6-12)31-32-19(16)23(34)26-3/h7-12,35H,5-6H2,1-4H3,(H,26,34)(H2,29,30,31,33)/i3D3
InChIKeyWNOFBBGAGJRITM-HPRDVNIFSA-N
XLogP2.76
TPSA151.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Deucravacitinib
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Bms-986202
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6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylpyridazine-3-carboxamide
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6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
CID 156024956
US11053219, Example 28
CID 153571167
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028702
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methylpyrazin-2-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157028706
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
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-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028746
6-(cyclopropanecarbonylamino)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157028749

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157028799) is 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(C)(C)O)cn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is WNOFBBGAGJRITM-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H26FN7O4/c1-24(2,35)13-10-27-21(28-11-13)15-7-14(25)8-17(20(15)36-4)29-16-9-18(30-22(33)12-5-6-12)31-32-19(16)23(34)26-3/h7-12,35H,5-6H2,1-4H3,(H,26,34)(H2,29,30,31,33)/i3D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[5-fluoro-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157028799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).