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

C20H12F3N4O2- — CID 154402890

IUPAC3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESNc1cc(C(=O)[O-])cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h1-10H,24H2,(H,28,29)/p-1
InChIKeyQCSNHOWMNPUFJG-UHFFFAOYSA-M
MW397.34 g/mol
LogP3.05
Rot. Bonds3

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

3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (PubChem CID 154402890) has the molecular formula C20H12F3N4O2- and a molecular weight of 397.34 g/mol. Its IUPAC name is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

Molecular Properties

Compound Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
PubChem CID154402890
Molecular FormulaC20H12F3N4O2-
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESNc1cc(C(=O)[O-])cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h1-10H,24H2,(H,28,29)/p-1
InChIKeyQCSNHOWMNPUFJG-UHFFFAOYSA-M
XLogP3.05
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The IUPAC name of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (CID 154402890) is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.
What is the SMILES notation for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The canonical SMILES for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is Nc1cc(C(=O)[O-])cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.
What is the InChIKey of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The InChIKey is QCSNHOWMNPUFJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)17-2-1-3-18(26-17)27-16-9-11(4-5-12(16)10-25-27)13-6-14(19(28)29)8-15(24)7-13/h1-10H,24H2,(H,28,29)/p-1.
What are the key properties of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate has a molecular weight of 397.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is sourced from PubChem (CID 154402890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).