3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid

C59H75F3N18O5Si2 — CID 90247780

About 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid

3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid (PubChem CID 90247780) has the molecular formula C59H75F3N18O5Si2 and a molecular weight of 1229.54 g/mol. Its IUPAC name is 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid
• PubChem CID: 90247780
• Molecular Formula: C59H75F3N18O5Si2
• Molecular Weight: 1229.54 g/mol
• Exact Mass: 1228.57
• IUPAC Name: 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CC(C#N)(CC(=O)O)C7(n8cc(-c9ncnc%10c9ccn%10COCC[Si](C)(C)C)cn8)CN(C8CCNCC8)C7)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21
• InChI: InChI=1S/C59H75F3N18O5Si2/c1-86(2,3)23-21-84-39-75-19-11-46-50(66-37-68-52(46)75)41-28-70-79(30-41)57(13-14-63)33-77(34-57)45-9-17-74(18-10-45)54(83)48-25-43(72-55(73-48)59(60,61)62)26-56(32-64,27-49(81)82)58(35-78(36-58)44-7-15-65-16-8-44)80-31-42(29-71-80)51-47-12-20-76(53(47)69-38-67-51)40-85-22-24-87(4,5)6/h11-12,19-20,25,28-31,37-38,44-45,65H,7-10,13,15-18,21-24,26-27,33-36,39-40H2,1-6H3,(H,81,82)
• InChIKey: ZTCREPFMURTTRL-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 265.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.54
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid?

The IUPAC name of 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid (CID 90247780) is 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid.

What is the SMILES notation for 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid?

The canonical SMILES for 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6cc(CC(C#N)(CC(=O)O)C7(n8cc(-c9ncnc%10c9ccn%10COCC[Si](C)(C)C)cn8)CN(C8CCNCC8)C7)nc(C(F)(F)F)n6)CC5)C4)c3)ncnc21.

What is the InChIKey of 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid?

The InChIKey is ZTCREPFMURTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75F3N18O5Si2/c1-86(2,3)23-21-84-39-75-19-11-46-50(66-37-68-52(46)75)41-28-70-79(30-41)57(13-14-63)33-77(34-57)45-9-17-74(18-10-45)54(83)48-25-43(72-55(73-48)59(60,61)62)26-56(32-64,27-49(81)82)58(35-78(36-58)44-7-15-65-16-8-44)80-31-42(29-71-80)51-47-12-20-76(53(47)69-38-67-51)40-85-22-24-87(4,5)6/h11-12,19-20,25,28-31,37-38,44-45,65H,7-10,13,15-18,21-24,26-27,33-36,39-40H2,1-6H3,(H,81,82).

What are the key properties of 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid?

3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid has a molecular weight of 1229.54 g/mol, XLogP of 7.56, 23 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[6-[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-(trifluoromethyl)pyrimidin-4-yl]-3-[1-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]butanoic acid is sourced from PubChem (CID 90247780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).