tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate

C35H46F2N6O3Si — CID 168933786

About tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 168933786) has the molecular formula C35H46F2N6O3Si and a molecular weight of 664.87 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 168933786
• Molecular Formula: C35H46F2N6O3Si
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.34
• IUPAC Name: tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(Nc1ccnc2c1c(-c1ccc(F)c(F)c1)cn2COCC[Si](C)(C)C)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C35H46F2N6O3Si/c1-24(29-9-8-10-31(40-29)41-15-17-42(18-16-41)34(44)46-35(2,3)4)39-30-13-14-38-33-32(30)26(25-11-12-27(36)28(37)21-25)22-43(33)23-45-19-20-47(5,6)7/h8-14,21-22,24H,15-20,23H2,1-7H3,(H,38,39)
• InChIKey: NCOGONFLKNLUTH-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	7.92
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 tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate (CID 168933786) is tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate is CC(Nc1ccnc2c1c(-c1ccc(F)c(F)c1)cn2COCC[Si](C)(C)C)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is NCOGONFLKNLUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2N6O3Si/c1-24(29-9-8-10-31(40-29)41-15-17-42(18-16-41)34(44)46-35(2,3)4)39-30-13-14-38-33-32(30)26(25-11-12-27(36)28(37)21-25)22-43(33)23-45-19-20-47(5,6)7/h8-14,21-22,24H,15-20,23H2,1-7H3,(H,38,39).

What are the key properties of tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 664.87 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[1-[[3-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]ethyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168933786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).