[6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

C₃₉H₂₈F₆N₁₀O₃ — CID 158272621

About [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

[6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 158272621) has the molecular formula C₃₉H₂₈F₆N₁₀O₃ and a molecular weight of 798.71 g/mol. Its IUPAC name is [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

• Compound Name: [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
• PubChem CID: 158272621
• Molecular Formula: C₃₉H₂₈F₆N₁₀O₃
• Molecular Weight: 798.71 g/mol
• Exact Mass: 798.23
• IUPAC Name: [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
• SMILES: COC(=O)c1cc(-c2cncc(N)c2)cc2c1cnn2-c1cccc(C(F)(F)F)n1.Nc1cncc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
• InChI: InChI=1S/C20H14F3N5O2.C19H14F3N5O/c1-30-19(29)14-6-11(12-5-13(24)9-25-8-12)7-16-15(14)10-26-28(16)18-4-2-3-17(27-18)20(21,22)23;20-19(21,22)17-2-1-3-18(26-17)27-16-6-11(12-5-14(23)8-24-7-12)4-13(10-28)15(16)9-25-27/h2-10H,24H2,1H3;1-9,28H,10,23H2
• InChIKey: GJFMOOHOVJZROS-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 185.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.71
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?

The IUPAC name of [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 158272621) is [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

What is the SMILES notation for [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?

The canonical SMILES for [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(-c2cncc(N)c2)cc2c1cnn2-c1cccc(C(F)(F)F)n1.Nc1cncc(-c2cc(CO)c3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.

What is the InChIKey of [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?

The InChIKey is GJFMOOHOVJZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2.C19H14F3N5O/c1-30-19(29)14-6-11(12-5-13(24)9-25-8-12)7-16-15(14)10-26-28(16)18-4-2-3-17(27-18)20(21,22)23;20-19(21,22)17-2-1-3-18(26-17)27-16-6-11(12-5-14(23)8-24-7-12)4-13(10-28)15(16)9-25-27/h2-10H,24H2,1H3;1-9,28H,10,23H2.

What are the key properties of [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?

[6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 798.71 g/mol, XLogP of 7.45, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 158272621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158272621 — identifiers, structure, computed properties (public domain)

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