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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine

C73H83F9N20O6Si2 — CID 164956634

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine (PubChem CID 164956634) has the molecular formula C73H83F9N20O6Si2 and a molecular weight of 1563.75 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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine.

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine
• PubChem CID: 164956634
• Molecular Formula: C73H83F9N20O6Si2
• Molecular Weight: 1563.75 g/mol
• Exact Mass: 1562.62
• 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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine
• SMILES: NCCC(F)(F)F.[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.[C-]#[N+]c1cn(C(=O)Oc2ccccc2)c2c1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C27H30N6O3Si.C24H30F3N7O2Si.C19H17F3N6O.C3H6F3N/c1-28-23-16-33(27(34)36-20-8-6-5-7-9-20)24-17-31(12-10-21(23)24)25-22-11-13-32(26(22)30-18-29-25)19-35-14-15-37(2,3)4;1-28-19-13-34(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;4-3(5,6)1-2-7/h5-9,11,13,16,18H,10,12,14-15,17,19H2,2-4H3;6,10,13,15H,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);1-2,7H2
• InChIKey: BGLKBQJLHQIMKK-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 257.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.75
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine?

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine (CID 164956634) 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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine.

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine?

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine is NCCC(F)(F)F.[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.[C-]#[N+]c1cn(C(=O)Oc2ccccc2)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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine?

The InChIKey is BGLKBQJLHQIMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3Si.C24H30F3N7O2Si.C19H17F3N6O.C3H6F3N/c1-28-23-16-33(27(34)36-20-8-6-5-7-9-20)24-17-31(12-10-21(23)24)25-22-11-13-32(26(22)30-18-29-25)19-35-14-15-37(2,3)4;1-28-19-13-34(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;4-3(5,6)1-2-7/h5-9,11,13,16,18H,10,12,14-15,17,19H2,2-4H3;6,10,13,15H,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);1-2,7H2.

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine?

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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine has a molecular weight of 1563.75 g/mol, XLogP of 16.02, 20 rotatable bonds, 3 hydrogen bond donors, and 21 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;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;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;3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 164956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).