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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

C55H74F6N14O5Si — CID 165011499

About 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (PubChem CID 165011499) has the molecular formula C55H74F6N14O5Si and a molecular weight of 1153.36 g/mol. Its IUPAC name is 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 165011499
• Molecular Formula: C55H74F6N14O5Si
• Molecular Weight: 1153.36 g/mol
• Exact Mass: 1152.56
• IUPAC Name: 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
• SMILES: CC(C)(C)OC(=O)N1CCC(n2nc(C(=O)CCCC(F)(F)F)c3c2CCN(c2ncnc4c2ccn4COCC[Si](C)(C)C)C3)CC1.O=C(CCCC(F)(F)F)c1nn(C2CCNCC2)c2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C33H48F3N7O4Si.C22H26F3N7O/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;23-22(24,25)7-1-2-18(33)19-16-12-31(21-15-5-10-27-20(15)28-13-29-21)11-6-17(16)32(30-19)14-3-8-26-9-4-14/h11,16,21,23H,7-10,12-15,17-20,22H2,1-6H3;5,10,13-14,26H,1-4,6-9,11-12H2,(H,27,28,29)
• InChIKey: JTWYIHPBEQDCEP-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 199.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.36
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (CID 165011499) is 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is CC(C)(C)OC(=O)N1CCC(n2nc(C(=O)CCCC(F)(F)F)c3c2CCN(c2ncnc4c2ccn4COCC[Si](C)(C)C)C3)CC1.O=C(CCCC(F)(F)F)c1nn(C2CCNCC2)c2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The InChIKey is JTWYIHPBEQDCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F3N7O4Si.C22H26F3N7O/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;23-22(24,25)7-1-2-18(33)19-16-12-31(21-15-5-10-27-20(15)28-13-29-21)11-6-17(16)32(30-19)14-3-8-26-9-4-14/h11,16,21,23H,7-10,12-15,17-20,22H2,1-6H3;5,10,13-14,26H,1-4,6-9,11-12H2,(H,27,28,29).

What are the key properties of 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one has a molecular weight of 1153.36 g/mol, XLogP of 10.55, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[1-piperidin-4-yl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 165011499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).