2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

C17H12F3N3O3S — CID 59179944

IUPAC2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)9-4-5-10-12(7-9)23(16-21-11(8-27-16)15(24)25)22-14(10)13-3-1-2-6-26-13/h3-5,7-8H,1-2,6H2,(H,24,25)
InChIKeyQGQUJSYIAIAKQI-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.35
Rot. Bonds3

About 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179944) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179944
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)9-4-5-10-12(7-9)23(16-21-11(8-27-16)15(24)25)22-14(10)13-3-1-2-6-26-13/h3-5,7-8H,1-2,6H2,(H,24,25)
InChIKeyQGQUJSYIAIAKQI-UHFFFAOYSA-N
XLogP4.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179944) is 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QGQUJSYIAIAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)9-4-5-10-12(7-9)23(16-21-11(8-27-16)15(24)25)22-14(10)13-3-1-2-6-26-13/h3-5,7-8H,1-2,6H2,(H,24,25).
What are the key properties of 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).