tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate

C31H42ClF2N3O4SSi — CID 167665869

About tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate

tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate (PubChem CID 167665869) has the molecular formula C31H42ClF2N3O4SSi and a molecular weight of 654.30 g/mol. Its IUPAC name is tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate
• PubChem CID: 167665869
• Molecular Formula: C31H42ClF2N3O4SSi
• Molecular Weight: 654.30 g/mol
• Exact Mass: 653.23
• IUPAC Name: tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate
• SMILES: CS/C(Cc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1)=N\CCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42ClF2N3O4SSi/c1-31(2,3)41-27(38)10-8-9-12-35-26(42-4)18-21-16-23(33)29(24(34)17-21)40-25-11-13-36-30-28(25)22(32)19-37(30)20-39-14-15-43(5,6)7/h11,13,16-17,19H,8-10,12,14-15,18,20H2,1-7H3/b35-26-
• InChIKey: SQBWQRTUHHYQAE-JYUHDHNASA-N
• XLogP: 8.89
• TPSA: 74.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.30
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate?

The IUPAC name of tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate (CID 167665869) is tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate.

What is the SMILES notation for tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate?

The canonical SMILES for tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate is CS/C(Cc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1)=N\CCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate?

The InChIKey is SQBWQRTUHHYQAE-JYUHDHNASA-N. The full InChI is InChI=1S/C31H42ClF2N3O4SSi/c1-31(2,3)41-27(38)10-8-9-12-35-26(42-4)18-21-16-23(33)29(24(34)17-21)40-25-11-13-36-30-28(25)22(32)19-37(30)20-39-14-15-43(5,6)7/h11,13,16-17,19H,8-10,12,14-15,18,20H2,1-7H3/b35-26-.

What are the key properties of tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate?

tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate has a molecular weight of 654.30 g/mol, XLogP of 8.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-1-methylsulfanylethylidene]amino]pentanoate is sourced from PubChem (CID 167665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).