tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

C24H28BrN3O4S — CID 167541477

IUPACtert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1
InChIInChI=1S/C24H28BrN3O4S/c1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4/h5-10,14,16-17H,11-13H2,1-4H3,(H,26,27)
InChIKeyDFNIHSRKAIYAKY-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167541477) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167541477
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Nametert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1
InChIInChI=1S/C24H28BrN3O4S/c1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4/h5-10,14,16-17H,11-13H2,1-4H3,(H,26,27)
InChIKeyDFNIHSRKAIYAKY-UHFFFAOYSA-N
XLogP5.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate with MolForge

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Related Compounds

Methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 67342617
Methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 67344111
methyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate
CID 67344116
trans 4-(5-amino-1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)-cyclohexanecarboxylic acid ethyl ester
CID 67346055
ethyl 4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]cyclohexane-1-carboxylate
CID 67346060
cis-methyl (1R,3S)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 71229931
Methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
ethyl 4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexane-1-carboxylate;palladium;hydrate
CID 87364420
Methyl 6-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate
CID 122432219
Ethyl 7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine-4-acetate
CID 141451297
cis-methyl (1S,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 154150863
tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167541477) is tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is DFNIHSRKAIYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4/h5-10,14,16-17H,11-13H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 534.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167541477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).