N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide

C22H34N6O4SSi — CID 174022058

IUPACN-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H34N6O4SSi/c1-5-9-33(29,30)27-17-11-16(12-17)25-20-18-6-7-28(15-31-8-10-34(2,3)4)21(18)23-13-19(20)22-26-24-14-32-22/h6-7,13-14,16-17,27H,5,8-12,15H2,1-4H3,(H,23,25)
InChIKeyAGAYPYMPYFHGIA-UHFFFAOYSA-N
MW506.71 g/mol
LogP3.67
Rot. Bonds12

About N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide

N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide (PubChem CID 174022058) has the molecular formula C22H34N6O4SSi and a molecular weight of 506.71 g/mol. Its IUPAC name is N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide
PubChem CID174022058
Molecular FormulaC22H34N6O4SSi
Molecular Weight506.71 g/mol
Exact Mass506.21
IUPAC NameN-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H34N6O4SSi/c1-5-9-33(29,30)27-17-11-16(12-17)25-20-18-6-7-28(15-31-8-10-34(2,3)4)21(18)23-13-19(20)22-26-24-14-32-22/h6-7,13-14,16-17,27H,5,8-12,15H2,1-4H3,(H,23,25)
InChIKeyAGAYPYMPYFHGIA-UHFFFAOYSA-N
XLogP3.67
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide?
The IUPAC name of 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) is N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide?
The InChIKey is AGAYPYMPYFHGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4SSi/c1-5-9-33(29,30)27-17-11-16(12-17)25-20-18-6-7-28(15-31-8-10-34(2,3)4)21(18)23-13-19(20)22-26-24-14-32-22/h6-7,13-14,16-17,27H,5,8-12,15H2,1-4H3,(H,23,25).
What are the key properties of N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide?
N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide has a molecular weight of 506.71 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]propane-1-sulfonamide is sourced from PubChem (CID 174022058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).