[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid

C32H40BFN8O4Si — CID 58431411

IUPAC[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccc(B(O)O)c(F)c6)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H40BFN8O4Si/c1-47(2,3)15-14-46-22-40-13-8-26-29(36-21-37-30(26)40)24-17-38-42(18-24)32(9-10-35)19-41(20-32)25-6-11-39(12-7-25)31(43)23-4-5-27(33(44)45)28(34)16-23/h4-5,8,13,16-18,21,25,44-45H,6-7,9,11-12,14-15,19-20,22H2,1-3H3
InChIKeyFDTSDIIYPFVLFD-UHFFFAOYSA-N
MW658.62 g/mol
LogP2.66
Rot. Bonds11

About [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid

[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid (PubChem CID 58431411) has the molecular formula C32H40BFN8O4Si and a molecular weight of 658.62 g/mol. Its IUPAC name is [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid
PubChem CID58431411
Molecular FormulaC32H40BFN8O4Si
Molecular Weight658.62 g/mol
Exact Mass658.30
IUPAC Name[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccc(B(O)O)c(F)c6)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H40BFN8O4Si/c1-47(2,3)15-14-46-22-40-13-8-26-29(36-21-37-30(26)40)24-17-38-42(18-24)32(9-10-35)19-41(20-32)25-6-11-39(12-7-25)31(43)23-4-5-27(33(44)45)28(34)16-23/h4-5,8,13,16-18,21,25,44-45H,6-7,9,11-12,14-15,19-20,22H2,1-3H3
InChIKeyFDTSDIIYPFVLFD-UHFFFAOYSA-N
XLogP2.66
TPSA145.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid with MolForge

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Related Compounds

CID 53379571
CID 53379571
CID 53379676
CID 53379676
CID 53379679
CID 53379679
CID 53379680
CID 53379680
CID 53379782
CID 53379782
CID 53379874
CID 53379874
CID 53379962
CID 53379962
CID 53379964
CID 53379964
CID 53380149
CID 53380149
CID 53380249
CID 53380249
CID 53380343
CID 53380343
CID 53380345
CID 53380345

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid (CID 58431411) is [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccc(B(O)O)c(F)c6)CC5)C4)c3)ncnc21.
What is the InChIKey of [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid?
The InChIKey is FDTSDIIYPFVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BFN8O4Si/c1-47(2,3)15-14-46-22-40-13-8-26-29(36-21-37-30(26)40)24-17-38-42(18-24)32(9-10-35)19-41(20-32)25-6-11-39(12-7-25)31(43)23-4-5-27(33(44)45)28(34)16-23/h4-5,8,13,16-18,21,25,44-45H,6-7,9,11-12,14-15,19-20,22H2,1-3H3.
What are the key properties of [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid?
[4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid has a molecular weight of 658.62 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 58431411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).