methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate

C21H21F3N4O4 — CID 148829332

IUPACmethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-13(10-14(17(12)27-28)19(30)32-3)25-18(29)15-5-4-6-16(26-15)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,25,29)
InChIKeyOTJBEUPFBJLQOU-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate

methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate (PubChem CID 148829332) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate
PubChem CID148829332
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-13(10-14(17(12)27-28)19(30)32-3)25-18(29)15-5-4-6-16(26-15)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,25,29)
InChIKeyOTJBEUPFBJLQOU-UHFFFAOYSA-N
XLogP3.65
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate?
The IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate (CID 148829332) is methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate is COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12.
What is the InChIKey of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate?
The InChIKey is OTJBEUPFBJLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-13(10-14(17(12)27-28)19(30)32-3)25-18(29)15-5-4-6-16(26-15)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,25,29).
What are the key properties of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate?
methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-7-carboxylate is sourced from PubChem (CID 148829332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).