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;3,3,3-trifluoropropan-1-amine

C54H66F6N14O5Si2 — CID 165011535

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;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;3,3,3-trifluoropropan-1-amine (PubChem CID 165011535) has the molecular formula C54H66F6N14O5Si2 and a molecular weight of 1161.37 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;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;3,3,3-trifluoropropan-1-amine
• PubChem CID: 165011535
• Molecular Formula: C54H66F6N14O5Si2
• Molecular Weight: 1161.37 g/mol
• Exact Mass: 1160.48
• 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;3,3,3-trifluoropropan-1-amine
• SMILES: NCCC(F)(F)F.[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.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;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);1-2,7H2
• InChIKey: JUAMYRKRILWKIK-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 186.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.37
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;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;3,3,3-trifluoropropan-1-amine (CID 165011535) 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;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;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;3,3,3-trifluoropropan-1-amine is NCCC(F)(F)F.[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;3,3,3-trifluoropropan-1-amine?

The InChIKey is JUAMYRKRILWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3Si.C24H30F3N7O2Si.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;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);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;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;3,3,3-trifluoropropan-1-amine has a molecular weight of 1161.37 g/mol, XLogP of 11.77, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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;3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 165011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).