tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate

C18H24BrN3O4S — CID 153321484

IUPACtert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(n2cc(S(C)(=O)=O)c3ccc(Br)nc32)C1
InChIInChI=1S/C18H24BrN3O4S/c1-18(2,3)26-17(23)21(4)11-8-12(9-11)22-10-14(27(5,24)25)13-6-7-15(19)20-16(13)22/h6-7,10-12H,8-9H2,1-5H3
InChIKeyZZXSIMCSLODXLN-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate

tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate (PubChem CID 153321484) has the molecular formula C18H24BrN3O4S and a molecular weight of 458.38 g/mol. Its IUPAC name is tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
PubChem CID153321484
Molecular FormulaC18H24BrN3O4S
Molecular Weight458.38 g/mol
Exact Mass457.07
IUPAC Nametert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(n2cc(S(C)(=O)=O)c3ccc(Br)nc32)C1
InChIInChI=1S/C18H24BrN3O4S/c1-18(2,3)26-17(23)21(4)11-8-12(9-11)22-10-14(27(5,24)25)13-6-7-15(19)20-16(13)22/h6-7,10-12H,8-9H2,1-5H3
InChIKeyZZXSIMCSLODXLN-UHFFFAOYSA-N
XLogP3.77
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
CID 166067218
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate
CID 139425835
tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
CID 146211819
tert-butyl N-[(1S,3R)-3-(4-benzylpiperazin-1-yl)cyclopentyl]-N-methylcarbamate
CID 46175795
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
CID 87119309
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate (CID 153321484) is tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CC(n2cc(S(C)(=O)=O)c3ccc(Br)nc32)C1.
What is the InChIKey of tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The InChIKey is ZZXSIMCSLODXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4S/c1-18(2,3)26-17(23)21(4)11-8-12(9-11)22-10-14(27(5,24)25)13-6-7-15(19)20-16(13)22/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate has a molecular weight of 458.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 153321484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).