tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

C28H32N4O4S2 — CID 167556521

IUPACtert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4nc(C)cs4)cnc32)cc1
InChIInChI=1S/C28H32N4O4S2/c1-17-6-8-21(9-7-17)38(34,35)32-11-10-22-25(23(15-29-26(22)32)27-30-18(2)16-37-27)31-20-12-19(13-20)14-24(33)36-28(3,4)5/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,29,31)
InChIKeyDBUCNSCGZOQZOA-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167556521) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167556521
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4nc(C)cs4)cnc32)cc1
InChIInChI=1S/C28H32N4O4S2/c1-17-6-8-21(9-7-17)38(34,35)32-11-10-22-25(23(15-29-26(22)32)27-30-18(2)16-37-27)31-20-12-19(13-20)14-24(33)36-28(3,4)5/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,29,31)
InChIKeyDBUCNSCGZOQZOA-UHFFFAOYSA-N
XLogP5.94
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 164741355
3-Methyl-N-{4-[1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-thiazol-2-yl}-butyramide
CID 86629117
tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate
CID 143483166
tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 164829635
tert-butyl N-[(2R)-1-[[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404625
Tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167541477
tert-butyl 2-[3-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167546820
Tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167547704
butane;tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
CID 167566368
tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167566370
tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167583210
Tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167611388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167556521) is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4nc(C)cs4)cnc32)cc1.
What is the InChIKey of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is DBUCNSCGZOQZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-17-6-8-21(9-7-17)38(34,35)32-11-10-22-25(23(15-29-26(22)32)27-30-18(2)16-37-27)31-20-12-19(13-20)14-24(33)36-28(3,4)5/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,29,31).
What are the key properties of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 552.72 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167556521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).