methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate

C17H20F3N3O3 — CID 155958882

IUPACmethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(C(=O)C1CCc3[nH]nc(C(F)(F)F)c3C1)C2
InChIInChI=1S/C17H20F3N3O3/c1-26-15(25)10-5-16(6-10)7-23(8-16)14(24)9-2-3-12-11(4-9)13(22-21-12)17(18,19)20/h9-10H,2-8H2,1H3,(H,21,22)
InChIKeyWFQAGRKSYQRWGO-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate

methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate (PubChem CID 155958882) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate
PubChem CID155958882
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Namemethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(C(=O)C1CCc3[nH]nc(C(F)(F)F)c3C1)C2
InChIInChI=1S/C17H20F3N3O3/c1-26-15(25)10-5-16(6-10)7-23(8-16)14(24)9-2-3-12-11(4-9)13(22-21-12)17(18,19)20/h9-10H,2-8H2,1H3,(H,21,22)
InChIKeyWFQAGRKSYQRWGO-UHFFFAOYSA-N
XLogP1.95
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate (CID 155958882) is methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CN(C(=O)C1CCc3[nH]nc(C(F)(F)F)c3C1)C2.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate?
The InChIKey is WFQAGRKSYQRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-26-15(25)10-5-16(6-10)7-23(8-16)14(24)9-2-3-12-11(4-9)13(22-21-12)17(18,19)20/h9-10H,2-8H2,1H3,(H,21,22).
What are the key properties of methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate?
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate has a molecular weight of 371.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carbonyl]-2-azaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155958882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).