tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

C66H97BrF6N14O8Si2 — CID 164983345

About tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (PubChem CID 164983345) has the molecular formula C66H97BrF6N14O8Si2 and a molecular weight of 1464.66 g/mol. Its IUPAC name is tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 164983345
• Molecular Formula: C66H97BrF6N14O8Si2
• Molecular Weight: 1464.66 g/mol
• Exact Mass: 1462.62
• IUPAC Name: tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• SMILES: CC(C)(C)OC(=O)N1CCC(Br)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(C(=O)CCCC(F)(F)F)c3c2CCN(c2ncnc4c2ccn4COCC[Si](C)(C)C)C3)CC1.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21
• InChI: InChI=1S/C33H48F3N7O4Si.C23H31F3N6O2Si.C10H18BrNO2/c1-32(2,3)47-31(45)40-14-9-23(10-15-40)43-26-12-17-41(20-25(26)28(39-43)27(44)8-7-13-33(34,35)36)29-24-11-16-42(30(24)38-21-37-29)22-46-18-19-48(4,5)6;1-35(2,3)12-11-34-15-32-9-6-16-21(27-14-28-22(16)32)31-10-7-18-17(13-31)20(30-29-18)19(33)5-4-8-23(24,25)26;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h11,16,21,23H,7-10,12-15,17-20,22H2,1-6H3;6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);8H,4-7H2,1-3H3
• InChIKey: FUOVWKYJKZHQSW-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 226.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.66
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (CID 164983345) is tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is CC(C)(C)OC(=O)N1CCC(Br)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(C(=O)CCCC(F)(F)F)c3c2CCN(c2ncnc4c2ccn4COCC[Si](C)(C)C)C3)CC1.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21.

What is the InChIKey of tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The InChIKey is FUOVWKYJKZHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F3N7O4Si.C23H31F3N6O2Si.C10H18BrNO2/c1-32(2,3)47-31(45)40-14-9-23(10-15-40)43-26-12-17-41(20-25(26)28(39-43)27(44)8-7-13-33(34,35)36)29-24-11-16-42(30(24)38-21-37-29)22-46-18-19-48(4,5)6;1-35(2,3)12-11-34-15-32-9-6-16-21(27-14-28-22(16)32)31-10-7-18-17(13-31)20(30-29-18)19(33)5-4-8-23(24,25)26;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h11,16,21,23H,7-10,12-15,17-20,22H2,1-6H3;6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);8H,4-7H2,1-3H3.

What are the key properties of tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one has a molecular weight of 1464.66 g/mol, XLogP of 14.72, 21 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromopiperidine-1-carboxylate;tert-butyl 4-[3-(5,5,5-trifluoropentanoyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 164983345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).