3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid

C20H18F3N3O4 — CID 147566197

IUPAC3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid
SMILESCOc1cc2nn(CC(C)C(=O)O)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N3O4/c1-11(19(28)29)9-26-10-13-6-12(17(30-2)8-15(13)25-26)7-16(27)14-4-3-5-18(24-14)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,29)
InChIKeyFTPLRKGCNAUBEA-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.60
Rot. Bonds7

About 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid

3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid (PubChem CID 147566197) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid
PubChem CID147566197
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid
SMILESCOc1cc2nn(CC(C)C(=O)O)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N3O4/c1-11(19(28)29)9-26-10-13-6-12(17(30-2)8-15(13)25-26)7-16(27)14-4-3-5-18(24-14)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,29)
InChIKeyFTPLRKGCNAUBEA-UHFFFAOYSA-N
XLogP3.60
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158362016
2-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158482410
2-[6-fluoro-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]acetic acid
CID 159504177
2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161138298
2-[5-[2-(6-bromo-2-pyridinyl)-2-oxoethyl]-6-methoxyindazol-2-yl]acetic acid
CID 149455991
2-[6-methoxy-2-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147444182
2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147912054
2-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-6-ethoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161363503
N-[2-(2-hydroxyethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129283862
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568000
2-[6-methoxy-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-1-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]ethanone
CID 147437195
2-[2-(2-morpholin-4-yl-2-oxoethyl)-6-(2-pyrrolidin-1-ylethoxy)indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157346296

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid (CID 147566197) is 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid is COc1cc2nn(CC(C)C(=O)O)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid?
The InChIKey is FTPLRKGCNAUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-11(19(28)29)9-26-10-13-6-12(17(30-2)8-15(13)25-26)7-16(27)14-4-3-5-18(24-14)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid?
3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid has a molecular weight of 421.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 147566197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).