1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one

C27H33BrF2N2O4Si — CID 167536875

About 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one

1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one (PubChem CID 167536875) has the molecular formula C27H33BrF2N2O4Si and a molecular weight of 595.56 g/mol. Its IUPAC name is 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one
• PubChem CID: 167536875
• Molecular Formula: C27H33BrF2N2O4Si
• Molecular Weight: 595.56 g/mol
• Exact Mass: 594.14
• IUPAC Name: 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one
• SMILES: CC1(CCC(=O)Cc2cc(F)c(Oc3ccnc4c3c(Br)cn4COCC[Si](C)(C)C)c(F)c2)COC1
• InChI: InChI=1S/C27H33BrF2N2O4Si/c1-27(15-35-16-27)7-5-19(33)11-18-12-21(29)25(22(30)13-18)36-23-6-8-31-26-24(23)20(28)14-32(26)17-34-9-10-37(2,3)4/h6,8,12-14H,5,7,9-11,15-17H2,1-4H3
• InChIKey: ARDCHEMUHJMPTE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one?

The IUPAC name of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one (CID 167536875) is 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one.

What is the SMILES notation for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one?

The canonical SMILES for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one is CC1(CCC(=O)Cc2cc(F)c(Oc3ccnc4c3c(Br)cn4COCC[Si](C)(C)C)c(F)c2)COC1.

What is the InChIKey of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one?

The InChIKey is ARDCHEMUHJMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF2N2O4Si/c1-27(15-35-16-27)7-5-19(33)11-18-12-21(29)25(22(30)13-18)36-23-6-8-31-26-24(23)20(28)14-32(26)17-34-9-10-37(2,3)4/h6,8,12-14H,5,7,9-11,15-17H2,1-4H3.

What are the key properties of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one?

1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one has a molecular weight of 595.56 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one is sourced from PubChem (CID 167536875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).