methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate

C28H26F2N4O4S — CID 155285064

IUPACmethyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)N(C)C)c4cc23)c1
InChIInChI=1S/C28H26F2N4O4S/c1-16(2)27-26(17-10-18(28(35)38-5)12-21(30)11-17)23-14-24-19(15-31-34(24)39(36,37)32(3)4)13-25(23)33(27)22-8-6-20(29)7-9-22/h6-16H,1-5H3
InChIKeyKIKUHORVDFGNBX-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.49
Rot. Bonds6

About methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate

methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate (PubChem CID 155285064) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate
PubChem CID155285064
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Namemethyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)N(C)C)c4cc23)c1
InChIInChI=1S/C28H26F2N4O4S/c1-16(2)27-26(17-10-18(28(35)38-5)12-21(30)11-17)23-14-24-19(15-31-34(24)39(36,37)32(3)4)13-25(23)33(27)22-8-6-20(29)7-9-22/h6-16H,1-5H3
InChIKeyKIKUHORVDFGNBX-UHFFFAOYSA-N
XLogP5.49
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate (CID 155285064) is methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)N(C)C)c4cc23)c1.
What is the InChIKey of methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate?
The InChIKey is KIKUHORVDFGNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-16(2)27-26(17-10-18(28(35)38-5)12-21(30)11-17)23-14-24-19(15-31-34(24)39(36,37)32(3)4)13-25(23)33(27)22-8-6-20(29)7-9-22/h6-16H,1-5H3.
What are the key properties of methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate?
methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate has a molecular weight of 552.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(dimethylsulfamoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-5-fluorobenzoate is sourced from PubChem (CID 155285064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).