N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine

C27H33ClF2N4O4Si — CID 142518449

About N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine

N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 142518449) has the molecular formula C27H33ClF2N4O4Si and a molecular weight of 579.12 g/mol. Its IUPAC name is N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

• Compound Name: N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
• PubChem CID: 142518449
• Molecular Formula: C27H33ClF2N4O4Si
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC4=NCC5(CCOCC5)CO4)cc3F)ccnc21
• InChI: InChI=1S/C27H33ClF2N4O4Si/c1-39(2,3)11-10-36-17-34-14-19(28)23-22(4-7-31-25(23)34)38-24-20(29)12-18(13-21(24)30)33-26-32-15-27(16-37-26)5-8-35-9-6-27/h4,7,12-14H,5-6,8-11,15-17H2,1-3H3,(H,32,33)
• InChIKey: BXTXNSRROXLFJA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 79.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine?

The IUPAC name of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine (CID 142518449) is N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine.

What is the SMILES notation for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine?

The canonical SMILES for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3c(F)cc(NC4=NCC5(CCOCC5)CO4)cc3F)ccnc21.

What is the InChIKey of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine?

The InChIKey is BXTXNSRROXLFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N4O4Si/c1-39(2,3)11-10-36-17-34-14-19(28)23-22(4-7-31-25(23)34)38-24-20(29)12-18(13-21(24)30)33-26-32-15-27(16-37-26)5-8-35-9-6-27/h4,7,12-14H,5-6,8-11,15-17H2,1-3H3,(H,32,33).

What are the key properties of N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine?

N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 579.12 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 142518449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).