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

C21H15F3N4O2 — CID 118664387

IUPACmethyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O2/c1-30-20(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,25H2,1H3
InChIKeyPEZLYJYRRLCJJM-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.48
Rot. Bonds3

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

methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (PubChem CID 118664387) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
PubChem CID118664387
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C21H15F3N4O2/c1-30-20(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,25H2,1H3
InChIKeyPEZLYJYRRLCJJM-UHFFFAOYSA-N
XLogP4.48
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate 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 3-amino-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 (CID 118664387) is methyl 3-amino-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?
The canonical SMILES for methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is 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?
The InChIKey is PEZLYJYRRLCJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-20(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,25H2,1H3.
What are the key properties of methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
methyl 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate has a molecular weight of 412.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 118664387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).