methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

C22H15F3N4O3 — CID 118664267

IUPACmethyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)=O)n2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C22H15F3N4O3/c1-12(30)16-5-3-6-17(26-16)13-9-14(21(31)32-2)15-11-29(28-18(15)10-13)20-8-4-7-19(27-20)22(23,24)25/h3-11H,1-2H3
InChIKeyCXXVOUZBXSHCLO-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.49
Rot. Bonds4

About methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate

methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (PubChem CID 118664267) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
PubChem CID118664267
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Namemethyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)=O)n2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12
InChIInChI=1S/C22H15F3N4O3/c1-12(30)16-5-3-6-17(26-16)13-9-14(21(31)32-2)15-11-29(28-18(15)10-13)20-8-4-7-19(27-20)22(23,24)25/h3-11H,1-2H3
InChIKeyCXXVOUZBXSHCLO-UHFFFAOYSA-N
XLogP4.49
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate (CID 118664267) is methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(-c2cccc(C(C)=O)n2)cc2nn(-c3cccc(C(F)(F)F)n3)cc12.
What is the InChIKey of methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
The InChIKey is CXXVOUZBXSHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-12(30)16-5-3-6-17(26-16)13-9-14(21(31)32-2)15-11-29(28-18(15)10-13)20-8-4-7-19(27-20)22(23,24)25/h3-11H,1-2H3.
What are the key properties of methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate?
methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-acetyl-2-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 118664267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).