3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate

C32H22Cl3F2N3O6S — CID 129031596

IUPAC3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate
SMILESCC(=O)OCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C32H22Cl3F2N3O6S/c1-17(41)46-12-3-13-47(44,45)39-26-11-10-25(36)28(29(26)37)30(42)22-16-40(32(43)27-23(34)4-2-5-24(27)35)31-21(22)14-19(15-38-31)18-6-8-20(33)9-7-18/h2,4-11,14-16,39H,3,12-13H2,1H3
InChIKeyPNUISGCAKJQTAF-UHFFFAOYSA-N
MW720.97 g/mol
LogP7.56
Rot. Bonds10

About 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate

3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate (PubChem CID 129031596) has the molecular formula C32H22Cl3F2N3O6S and a molecular weight of 720.97 g/mol. Its IUPAC name is 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate.

Molecular Properties

Compound Name3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate
PubChem CID129031596
Molecular FormulaC32H22Cl3F2N3O6S
Molecular Weight720.97 g/mol
Exact Mass719.03
IUPAC Name3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate
SMILESCC(=O)OCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C32H22Cl3F2N3O6S/c1-17(41)46-12-3-13-47(44,45)39-26-11-10-25(36)28(29(26)37)30(42)22-16-40(32(43)27-23(34)4-2-5-24(27)35)31-21(22)14-19(15-38-31)18-6-8-20(33)9-7-18/h2,4-11,14-16,39H,3,12-13H2,1H3
InChIKeyPNUISGCAKJQTAF-UHFFFAOYSA-N
XLogP7.56
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate?
The IUPAC name of 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate (CID 129031596) is 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate.
What is the SMILES notation for 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate?
The canonical SMILES for 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate is CC(=O)OCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate?
The InChIKey is PNUISGCAKJQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl3F2N3O6S/c1-17(41)46-12-3-13-47(44,45)39-26-11-10-25(36)28(29(26)37)30(42)22-16-40(32(43)27-23(34)4-2-5-24(27)35)31-21(22)14-19(15-38-31)18-6-8-20(33)9-7-18/h2,4-11,14-16,39H,3,12-13H2,1H3.
What are the key properties of 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate?
3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate has a molecular weight of 720.97 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]propyl acetate is sourced from PubChem (CID 129031596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).