6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one

C36H28BrF3N2O3 — CID 122620975

IUPAC6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C36H28BrF3N2O3/c1-41-34(43)29-20-31(38)30(37)21-32(29)42(41)22-25-19-24(17-18-33(25)45-35(39)40)23-44-36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,35H,22-23H2,1H3
InChIKeyKNOQBHISDYLQFI-UHFFFAOYSA-N
MW673.53 g/mol
LogP8.40
Rot. Bonds10

About 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one

6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one (PubChem CID 122620975) has the molecular formula C36H28BrF3N2O3 and a molecular weight of 673.53 g/mol. Its IUPAC name is 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one.

Molecular Properties

Compound Name6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
PubChem CID122620975
Molecular FormulaC36H28BrF3N2O3
Molecular Weight673.53 g/mol
Exact Mass672.12
IUPAC Name6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C36H28BrF3N2O3/c1-41-34(43)29-20-31(38)30(37)21-32(29)42(41)22-25-19-24(17-18-33(25)45-35(39)40)23-44-36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,35H,22-23H2,1H3
InChIKeyKNOQBHISDYLQFI-UHFFFAOYSA-N
XLogP8.40
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.53
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one (CID 122620975) is 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one.
What is the SMILES notation for 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The canonical SMILES for 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one is Cn1c(=O)c2cc(F)c(Br)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
The InChIKey is KNOQBHISDYLQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BrF3N2O3/c1-41-34(43)29-20-31(38)30(37)21-32(29)42(41)22-25-19-24(17-18-33(25)45-35(39)40)23-44-36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21,35H,22-23H2,1H3.
What are the key properties of 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one?
6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one has a molecular weight of 673.53 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one is sourced from PubChem (CID 122620975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).