tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C50H76N10O8SSi2 — CID 167580198

IUPACtert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C26H39N5O4Si.C24H37N5O4SSi/c1-17-29-30-25(34-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)35-26(2,3)4;1-6-10-34(30,31)15-18-12-19(13-18)26-22-20-7-8-29(16-32-9-11-35(3,4)5)23(20)25-14-21(22)24-28-27-17(2)33-24/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);7-8,14,18-19H,6,9-13,15-16H2,1-5H3,(H,25,26)
InChIKeyHBTIKDJUVCJGHU-UHFFFAOYSA-N
MW1033.46 g/mol
LogP10.35
Rot. Bonds22

About tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167580198) has the molecular formula C50H76N10O8SSi2 and a molecular weight of 1033.46 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
PubChem CID167580198
Molecular FormulaC50H76N10O8SSi2
Molecular Weight1033.46 g/mol
Exact Mass1032.51
IUPAC Nametert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)o1
InChIInChI=1S/C26H39N5O4Si.C24H37N5O4SSi/c1-17-29-30-25(34-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)35-26(2,3)4;1-6-10-34(30,31)15-18-12-19(13-18)26-22-20-7-8-29(16-32-9-11-35(3,4)5)23(20)25-14-21(22)24-28-27-17(2)33-24/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);7-8,14,18-19H,6,9-13,15-16H2,1-5H3,(H,25,26)
InChIKeyHBTIKDJUVCJGHU-UHFFFAOYSA-N
XLogP10.35
TPSA216.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.46
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

tert-butyl N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 164829624
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167536306
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxopropylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
CID 167568797
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 167593459
tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(1,3-oxazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167603818
tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 167652364
tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
CID 167668239
5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167684678
N-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide
CID 174022057
N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide
CID 174022058
Tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167568799
5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 167580199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 167580198) is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)o1.
What is the InChIKey of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is HBTIKDJUVCJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4Si.C24H37N5O4SSi/c1-17-29-30-25(34-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)35-26(2,3)4;1-6-10-34(30,31)15-18-12-19(13-18)26-22-20-7-8-29(16-32-9-11-35(3,4)5)23(20)25-14-21(22)24-28-27-17(2)33-24/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);7-8,14,18-19H,6,9-13,15-16H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1033.46 g/mol, XLogP of 10.35, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).