1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C65H75F8N17O5Si2 — CID 162049099

About 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 162049099) has the molecular formula C65H75F8N17O5Si2 and a molecular weight of 1382.58 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 162049099
• Molecular Formula: C65H75F8N17O5Si2
• Molecular Weight: 1382.58 g/mol
• Exact Mass: 1381.55
• IUPAC Name: 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21.O=C1CCN(C(=O)c2ccnc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C32H37F4N9O2Si.C21H28N6OSi.C12H10F4N2O2/c1-48(2,3)15-14-47-21-43-13-7-25-27(39-20-40-29(25)43)22-16-41-45(17-22)31(8-9-37)18-44(19-31)23-5-11-42(12-6-23)30(46)24-4-10-38-28(26(24)33)32(34,35)36;1-29(2,3)12-11-28-16-26-10-5-18-19(23-15-24-20(18)26)17-13-25-27(14-17)21(8-9-22)6-4-7-21;13-9-8(1-4-17-10(9)12(14,15)16)11(20)18-5-2-7(19)3-6-18/h4,7,10,13,16-17,20,23H,5-6,8,11-12,14-15,18-19,21H2,1-3H3;5,10,13-15H,4,6-8,11-12,16H2,1-3H3;1,4H,2-3,5-6H2
• InChIKey: YYHROSWQZBMKEC-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 249.81 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.58
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 162049099) is 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)c6ccnc(C(F)(F)F)c6F)CC5)C4)c3)ncnc21.O=C1CCN(C(=O)c2ccnc(C(F)(F)F)c2F)CC1.

What is the InChIKey of 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is YYHROSWQZBMKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N9O2Si.C21H28N6OSi.C12H10F4N2O2/c1-48(2,3)15-14-47-21-43-13-7-25-27(39-20-40-29(25)43)22-16-41-45(17-22)31(8-9-37)18-44(19-31)23-5-11-42(12-6-23)30(46)24-4-10-38-28(26(24)33)32(34,35)36;1-29(2,3)12-11-28-16-26-10-5-18-19(23-15-24-20(18)26)17-13-25-27(14-17)21(8-9-22)6-4-7-21;13-9-8(1-4-17-10(9)12(14,15)16)11(20)18-5-2-7(19)3-6-18/h4,7,10,13,16-17,20,23H,5-6,8,11-12,14-15,18-19,21H2,1-3H3;5,10,13-15H,4,6-8,11-12,16H2,1-3H3;1,4H,2-3,5-6H2.

What are the key properties of 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 1382.58 g/mol, XLogP of 11.83, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 162049099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).