methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

C42H28F6N8O6 — CID 157226503

About methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (PubChem CID 157226503) has the molecular formula C42H28F6N8O6 and a molecular weight of 854.72 g/mol. Its IUPAC name is methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
• PubChem CID: 157226503
• Molecular Formula: C42H28F6N8O6
• Molecular Weight: 854.72 g/mol
• Exact Mass: 854.20
• IUPAC Name: methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
• SMILES: COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1.COC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
• InChI: InChI=1S/C21H13F3N4O4.C21H15F3N4O2/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24;1-30-20(29)15-7-14(8-16(25)9-15)12-5-6-13-11-26-28(17(13)10-12)19-4-2-3-18(27-19)21(22,23)24/h2-11H,1H3;2-11H,25H2,1H3
• InChIKey: ATPDUJYQSAWWMT-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 183.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.72
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (CID 157226503) is methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

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

The canonical SMILES for methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1.COC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.

What is the InChIKey of methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?

The InChIKey is ATPDUJYQSAWWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4.C21H15F3N4O2/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24;1-30-20(29)15-7-14(8-16(25)9-15)12-5-6-13-11-26-28(17(13)10-12)19-4-2-3-18(27-19)21(22,23)24/h2-11H,1H3;2-11H,25H2,1H3.

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

methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate has a molecular weight of 854.72 g/mol, XLogP of 9.28, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate;methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is sourced from PubChem (CID 157226503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).