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

C32H36N4O5S — CID 167547704

IUPACtert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCCC(=O)c1ccnc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C32H36N4O5S/c1-6-28(37)22-11-13-33-27(18-22)26-19-34-31-25(12-14-36(31)42(39,40)24-9-7-20(2)8-10-24)30(26)35-23-15-21(16-23)17-29(38)41-32(3,4)5/h7-14,18-19,21,23H,6,15-17H2,1-5H3,(H,34,35)
InChIKeyCMUKALGXTUKJTC-UHFFFAOYSA-N
MW588.73 g/mol
LogP6.16
Rot. Bonds9

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

tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167547704) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167547704
Molecular FormulaC32H36N4O5S
Molecular Weight588.73 g/mol
Exact Mass588.24
IUPAC Nametert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCCC(=O)c1ccnc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C32H36N4O5S/c1-6-28(37)22-11-13-33-27(18-22)26-19-34-31-25(12-14-36(31)42(39,40)24-9-7-20(2)8-10-24)30(26)35-23-15-21(16-23)17-29(38)41-32(3,4)5/h7-14,18-19,21,23H,6,15-17H2,1-5H3,(H,34,35)
InChIKeyCMUKALGXTUKJTC-UHFFFAOYSA-N
XLogP6.16
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3,5-Difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 58450595
[7-(Benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone
CID 58485956
1,1-dimethylethyl 4-({7-[(4-methylphenyl)sulfonyl]-4-[(2,2,2-trifluoroethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoate
CID 59648338
Methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]propanoate
CID 126733487
Ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate
CID 130226496
Ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate
CID 157182525
Methyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
CID 157280531
4-(4-(piperidin-4-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzamide
CID 57990360
4-({4-[(1-Methylethyl)amino]-7-[(4-methyl phenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzamide
CID 59648352
Methyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 67344111
trans 4-(5-amino-1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)-cyclohexanecarboxylic acid ethyl ester
CID 67346055
4-[[7-(4-Methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
CID 69161989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of 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) is tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)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-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CCC(=O)c1ccnc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is CMUKALGXTUKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-6-28(37)22-11-13-33-27(18-22)26-19-34-31-25(12-14-36(31)42(39,40)24-9-7-20(2)8-10-24)30(26)35-23-15-21(16-23)17-29(38)41-32(3,4)5/h7-14,18-19,21,23H,6,15-17H2,1-5H3,(H,34,35).
What are the key properties of tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 588.73 g/mol, XLogP of 6.16, 9 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-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167547704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).