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

C20H13F3N4O2 — CID 118664311

IUPAC3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid
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)
InChIKeyQCSNHOWMNPUFJG-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.39
Rot. Bonds3

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

3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid (PubChem CID 118664311) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid
PubChem CID118664311
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid
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)
InChIKeyQCSNHOWMNPUFJG-UHFFFAOYSA-N
XLogP4.39
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]benzoic acid?
The IUPAC name of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid (CID 118664311) is 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid 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]benzoic acid?
The InChIKey is QCSNHOWMNPUFJG-UHFFFAOYSA-N. 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).
What are the key properties of 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid?
3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid has a molecular weight of 398.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoic acid is sourced from PubChem (CID 118664311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).