3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one

C43H47F6N13O3Si — CID 165023607

About 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one

3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one (PubChem CID 165023607) has the molecular formula C43H47F6N13O3Si and a molecular weight of 936.01 g/mol. Its IUPAC name is 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one
• PubChem CID: 165023607
• Molecular Formula: C43H47F6N13O3Si
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.36
• IUPAC Name: 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one
• SMILES: [C-]#[N+]c1cn(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.[C-]#[N+]c1cn(C(=O)NCCC(F)(F)F)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C24H30F3N7O2Si.C19H17F3N6O/c1-28-19-13-34(23(35)29-8-7-24(25,26)27)20-14-32(9-5-17(19)20)21-18-6-10-33(22(18)31-15-30-21)16-36-11-12-37(2,3)4;1-23-14-9-28(16(29)3-2-6-19(20,21)22)15-10-27(8-5-12(14)15)18-13-4-7-24-17(13)25-11-26-18/h6,10,13,15H,5,7-9,11-12,14,16H2,2-4H3,(H,29,35);4,7,9,11H,2-3,5-6,8,10H2,(H,24,25,26)
• InChIKey: LNOUUFMOTMLWSE-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 152.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one?

The IUPAC name of 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one (CID 165023607) is 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one.

What is the SMILES notation for 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one?

The canonical SMILES for 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one is [C-]#[N+]c1cn(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.[C-]#[N+]c1cn(C(=O)NCCC(F)(F)F)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one?

The InChIKey is LNOUUFMOTMLWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2Si.C19H17F3N6O/c1-28-19-13-34(23(35)29-8-7-24(25,26)27)20-14-32(9-5-17(19)20)21-18-6-10-33(22(18)31-15-30-21)16-36-11-12-37(2,3)4;1-23-14-9-28(16(29)3-2-6-19(20,21)22)15-10-27(8-5-12(14)15)18-13-4-7-24-17(13)25-11-26-18/h6,10,13,15H,5,7-9,11-12,14,16H2,2-4H3,(H,29,35);4,7,9,11H,2-3,5-6,8,10H2,(H,24,25,26).

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

3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one has a molecular weight of 936.01 g/mol, XLogP of 9.41, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;5,5,5-trifluoro-1-[3-isocyano-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-1-yl]pentan-1-one is sourced from PubChem (CID 165023607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).