[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate

C17H12F3N3O3S — CID 88910779

IUPAC[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)10-4-5-11-12(7-10)23(16-21-14(8-27-16)26-9-24)22-15(11)13-3-1-2-6-25-13/h3-5,7-9H,1-2,6H2
InChIKeyPXGBRUDSXHPTDI-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.19
Rot. Bonds4

About [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate

[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 88910779) 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-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID88910779
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESO=COc1csc(-n2nc(C3=CCCCO3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)10-4-5-11-12(7-10)23(16-21-14(8-27-16)26-9-24)22-15(11)13-3-1-2-6-25-13/h3-5,7-9H,1-2,6H2
InChIKeyPXGBRUDSXHPTDI-UHFFFAOYSA-N
XLogP4.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-thiazol-4-yl] formate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (CID 88910779) is [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate is O=COc1csc(-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-thiazol-4-yl] formate?
The InChIKey is PXGBRUDSXHPTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)10-4-5-11-12(7-10)23(16-21-14(8-27-16)26-9-24)22-15(11)13-3-1-2-6-25-13/h3-5,7-9H,1-2,6H2.
What are the key properties of [2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-(3,4-dihydro-2H-pyran-6-yl)-6-(trifluoromethyl)indazol-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 395.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-thiazol-4-yl] formate is sourced from PubChem (CID 88910779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).