tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C24H27ClN6O4S — CID 66548460

IUPACtert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H27ClN6O4S/c1-24(2,3)35-23(32)31-20(16-13-27-30(6)14-16)9-15-12-26-22(11-21(15)31)28-19-8-7-17(10-18(19)25)36(33,34)29(4)5/h7-14H,1-6H3,(H,26,28)
InChIKeyMRBRINFRDVMILA-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66548460) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID66548460
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC Nametert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H27ClN6O4S/c1-24(2,3)35-23(32)31-20(16-13-27-30(6)14-16)9-15-12-26-22(11-21(15)31)28-19-8-7-17(10-18(19)25)36(33,34)29(4)5/h7-14H,1-6H3,(H,26,28)
InChIKeyMRBRINFRDVMILA-UHFFFAOYSA-N
XLogP4.87
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66548460) is tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is MRBRINFRDVMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-24(2,3)35-23(32)31-20(16-13-27-30(6)14-16)9-15-12-26-22(11-21(15)31)28-19-8-7-17(10-18(19)25)36(33,34)29(4)5/h7-14H,1-6H3,(H,26,28).
What are the key properties of tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 531.04 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66548460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).