[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite

C20H11ClF5N5OS — CID 155576771

IUPAC[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
SMILESCn1nc(C(F)(F)F)c2c1C(c1ccc(Cl)cc1F)N(c1ccc3c(c1)ncn3SF)C2=O
InChIInChI=1S/C20H11ClF5N5OS/c1-29-17-15(18(28-29)20(23,24)25)19(32)31(16(17)11-4-2-9(21)6-12(11)22)10-3-5-14-13(7-10)27-8-30(14)33-26/h2-8,16H,1H3
InChIKeyOQIOTCXARHOSDM-UHFFFAOYSA-N
MW499.85 g/mol
LogP5.71
Rot. Bonds3

About [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite

[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite (PubChem CID 155576771) has the molecular formula C20H11ClF5N5OS and a molecular weight of 499.85 g/mol. Its IUPAC name is [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
PubChem CID155576771
Molecular FormulaC20H11ClF5N5OS
Molecular Weight499.85 g/mol
Exact Mass499.03
IUPAC Name[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
SMILESCn1nc(C(F)(F)F)c2c1C(c1ccc(Cl)cc1F)N(c1ccc3c(c1)ncn3SF)C2=O
InChIInChI=1S/C20H11ClF5N5OS/c1-29-17-15(18(28-29)20(23,24)25)19(32)31(16(17)11-4-2-9(21)6-12(11)22)10-3-5-14-13(7-10)27-8-30(14)33-26/h2-8,16H,1H3
InChIKeyOQIOTCXARHOSDM-UHFFFAOYSA-N
XLogP5.71
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The IUPAC name of [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite (CID 155576771) is [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite.
What is the SMILES notation for [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The canonical SMILES for [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite is Cn1nc(C(F)(F)F)c2c1C(c1ccc(Cl)cc1F)N(c1ccc3c(c1)ncn3SF)C2=O.
What is the InChIKey of [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The InChIKey is OQIOTCXARHOSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N5OS/c1-29-17-15(18(28-29)20(23,24)25)19(32)31(16(17)11-4-2-9(21)6-12(11)22)10-3-5-14-13(7-10)27-8-30(14)33-26/h2-8,16H,1H3.
What are the key properties of [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
[5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite has a molecular weight of 499.85 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 155576771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).