methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C34H27F2N3O5S — CID 155285074

IUPACmethyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C34H27F2N3O5S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22/h2-12,17-20,22H,13-16H2,1H3
InChIKeyAGAONEFURYPJMQ-UHFFFAOYSA-N
MW627.67 g/mol
LogP6.84
Rot. Bonds6

About methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285074) has the molecular formula C34H27F2N3O5S and a molecular weight of 627.67 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285074
Molecular FormulaC34H27F2N3O5S
Molecular Weight627.67 g/mol
Exact Mass627.16
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C34H27F2N3O5S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22/h2-12,17-20,22H,13-16H2,1H3
InChIKeyAGAONEFURYPJMQ-UHFFFAOYSA-N
XLogP6.84
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285074) is methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is AGAONEFURYPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O5S/c1-43-34(40)23-9-7-21(8-10-23)32-27-19-30-24(20-37-39(30)45(41,42)26-5-3-2-4-6-26)17-31(27)38(25-11-12-28(35)29(36)18-25)33(32)22-13-15-44-16-14-22/h2-12,17-20,22H,13-16H2,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 627.67 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).