2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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

C62H73BrF6N14O4Si2 — CID 165038052

About 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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

2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 165038052) has the molecular formula C62H73BrF6N14O4Si2 and a molecular weight of 1328.42 g/mol. Its IUPAC name is 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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: 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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: 165038052
• Molecular Formula: C62H73BrF6N14O4Si2
• Molecular Weight: 1328.42 g/mol
• Exact Mass: 1326.46
• IUPAC Name: 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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: BrCC#Cc1ccccn1.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4c(c(C(=O)CCCC(F)(F)F)nn4CC#Cc4ccccn4)C3)ncnc21
• InChI: InChI=1S/C31H36F3N7O2Si.C23H31F3N6O2Si.C8H6BrN/c1-44(2,3)19-18-43-22-40-16-11-24-29(36-21-37-30(24)40)39-17-12-26-25(20-39)28(27(42)10-6-13-31(32,33)34)38-41(26)15-7-9-23-8-4-5-14-35-23;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;9-6-3-5-8-4-1-2-7-10-8/h4-5,8,11,14,16,21H,6,10,12-13,15,17-20,22H2,1-3H3;6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);1-2,4,7H,6H2
• InChIKey: NRPHTUGCFZCMLA-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 192.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.42
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 165038052) is 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 BrCC#Cc1ccccn1.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4c(c(C(=O)CCCC(F)(F)F)nn4CC#Cc4ccccn4)C3)ncnc21.

What is the InChIKey of 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 NRPHTUGCFZCMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O2Si.C23H31F3N6O2Si.C8H6BrN/c1-44(2,3)19-18-43-22-40-16-11-24-29(36-21-37-30(24)40)39-17-12-26-25(20-39)28(27(42)10-6-13-31(32,33)34)38-41(26)15-7-9-23-8-4-5-14-35-23;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;9-6-3-5-8-4-1-2-7-10-8/h4-5,8,11,14,16,21H,6,10,12-13,15,17-20,22H2,1-3H3;6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);1-2,4,7H,6H2.

What are the key properties of 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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?

2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 1328.42 g/mol, XLogP of 12.64, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromoprop-1-ynyl)pyridine;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one;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 165038052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).