6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide

C22H23FN8O3 — CID 154663037

About 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide

6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide (PubChem CID 154663037) has the molecular formula C22H23FN8O3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide
• PubChem CID: 154663037
• Molecular Formula: C22H23FN8O3
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.21
• IUPAC Name: 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(C(=O)NC2CC2)cc1Nc1cc(F)cc(-c2ncn(C3CC3)n2)c1OC
• InChI: InChI=1S/C22H23FN8O3/c1-24-22(33)18-15(9-17(28-29-18)21(32)26-12-3-4-12)27-16-8-11(23)7-14(19(16)34-2)20-25-10-31(30-20)13-5-6-13/h7-10,12-13H,3-6H2,1-2H3,(H,24,33)(H,26,32)(H,27,28)/i1D3
• InChIKey: YMMSKLPSJPITID-FIBGUPNXSA-N
• XLogP: 2.21
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide?

The IUPAC name of 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide (CID 154663037) is 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide.

What is the SMILES notation for 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide?

The canonical SMILES for 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(C(=O)NC2CC2)cc1Nc1cc(F)cc(-c2ncn(C3CC3)n2)c1OC.

What is the InChIKey of 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide?

The InChIKey is YMMSKLPSJPITID-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-24-22(33)18-15(9-17(28-29-18)21(32)26-12-3-4-12)27-16-8-11(23)7-14(19(16)34-2)20-25-10-31(30-20)13-5-6-13/h7-10,12-13H,3-6H2,1-2H3,(H,24,33)(H,26,32)(H,27,28)/i1D3.

What are the key properties of 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide?

6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-cyclopropyl-4-[3-(1-cyclopropyl-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyanilino]-3-N-(trideuteriomethyl)pyridazine-3,6-dicarboxamide is sourced from PubChem (CID 154663037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).