methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C25H24F3N3O4 — CID 139578674

IUPACmethyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C25H24F3N3O4/c1-34-23(33)17-9-24(10-17)11-18(12-24)30-22(32)20-4-2-3-16-13-29-31(21(16)20)14-15-5-7-19(8-6-15)35-25(26,27)28/h2-8,13,17-18H,9-12,14H2,1H3,(H,30,32)
InChIKeyARIFRIDMUBDYAO-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.44
Rot. Bonds6

About methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 139578674) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID139578674
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C25H24F3N3O4/c1-34-23(33)17-9-24(10-17)11-18(12-24)30-22(32)20-4-2-3-16-13-29-31(21(16)20)14-15-5-7-19(8-6-15)35-25(26,27)28/h2-8,13,17-18H,9-12,14H2,1H3,(H,30,32)
InChIKeyARIFRIDMUBDYAO-UHFFFAOYSA-N
XLogP4.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 139578674) is methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(NC(=O)c3cccc4cnn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.
What is the InChIKey of methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is ARIFRIDMUBDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-34-23(33)17-9-24(10-17)11-18(12-24)30-22(32)20-4-2-3-16-13-29-31(21(16)20)14-15-5-7-19(8-6-15)35-25(26,27)28/h2-8,13,17-18H,9-12,14H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 139578674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).