[(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine

C93H118I2N24O8Si3 — CID 160730195

About [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine

[(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine (PubChem CID 160730195) has the molecular formula C93H118I2N24O8Si3 and a molecular weight of 2038.19 g/mol. Its IUPAC name is [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine.

Molecular Properties

• Compound Name: [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine
• PubChem CID: 160730195
• Molecular Formula: C93H118I2N24O8Si3
• Molecular Weight: 2038.19 g/mol
• Exact Mass: 2036.70
• IUPAC Name: [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](OC(=O)c5ccccc5)C4)c3)ncnc21.II.N#CCC([C@H]1CC[C@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C30H36N6O3Si.2C23H32N6O2Si.C17H18N6O.I2/c1-40(2,3)16-15-38-21-35-14-12-26-28(32-20-33-29(26)35)24-18-34-36(19-24)27(11-13-31)23-9-10-25(17-23)39-30(37)22-7-5-4-6-8-22;2*1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;1-2/h4-8,12,14,18-20,23,25,27H,9-11,15-17,21H2,1-3H3;2*7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);/t23-,25-,27?;17-,19+,21?;17-,19-,21?;11-,13-,15?;/m0000./s1
• InChIKey: RUFRIMOOUJMGLM-OFMDVTCKSA-N
• XLogP: 18.74
• TPSA: 414.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.19
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine?

The IUPAC name of [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine (CID 160730195) is [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine.

What is the SMILES notation for [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine?

The canonical SMILES for [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](O)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@H](OC(=O)c5ccccc5)C4)c3)ncnc21.II.N#CCC([C@H]1CC[C@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine?

The InChIKey is RUFRIMOOUJMGLM-OFMDVTCKSA-N. The full InChI is InChI=1S/C30H36N6O3Si.2C23H32N6O2Si.C17H18N6O.I2/c1-40(2,3)16-15-38-21-35-14-12-26-28(32-20-33-29(26)35)24-18-34-36(19-24)27(11-13-31)23-9-10-25(17-23)39-30(37)22-7-5-4-6-8-22;2*1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;1-2/h4-8,12,14,18-20,23,25,27H,9-11,15-17,21H2,1-3H3;2*7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);/t23-,25-,27?;17-,19+,21?;17-,19-,21?;11-,13-,15?;/m0000./s1.

What are the key properties of [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine?

[(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine has a molecular weight of 2038.19 g/mol, XLogP of 18.74, 33 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]cyclopentyl] benzoate;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[(1S,3S)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;molecular iodine is sourced from PubChem (CID 160730195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).