6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid

C₂₀H₁₉F₂N₇O₄ — CID 175512496

About 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid

6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid (PubChem CID 175512496) has the molecular formula C₂₀H₁₉F₂N₇O₄ and a molecular weight of 459.41 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
• PubChem CID: 175512496
• Molecular Formula: C₂₀H₁₉F₂N₇O₄
• Molecular Weight: 459.41 g/mol
• Exact Mass: 459.15
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CC(F)F)n1
• InChI: InChI=1S/C20H19F2N7O4/c1-33-17-11(18-23-9-29(28-18)8-14(21)22)3-2-4-12(17)24-13-7-15(25-19(30)10-5-6-10)26-27-16(13)20(31)32/h2-4,7,9-10,14H,5-6,8H2,1H3,(H,31,32)(H2,24,25,26,30)
• InChIKey: QCLABRBWWVPJLW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.41
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid (CID 175512496) is 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CC(F)F)n1.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?

The InChIKey is QCLABRBWWVPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O4/c1-33-17-11(18-23-9-29(28-18)8-14(21)22)3-2-4-12(17)24-13-7-15(25-19(30)10-5-6-10)26-27-16(13)20(31)32/h2-4,7,9-10,14H,5-6,8H2,1H3,(H,31,32)(H2,24,25,26,30).

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid?

6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid has a molecular weight of 459.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175512496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175512496 — identifiers, structure, computed properties (public domain)

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