tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C36H47F2N5O5Si — CID 165179662

About tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 165179662) has the molecular formula C36H47F2N5O5Si and a molecular weight of 695.88 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• PubChem CID: 165179662
• Molecular Formula: C36H47F2N5O5Si
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.33
• IUPAC Name: tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
• SMILES: CC(Oc1ccc2c(c1)c(-c1nc3c(n1COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C3)nn2C1CCCCO1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C36H47F2N5O5Si/c1-23(24-16-25(37)18-26(38)17-24)47-27-11-12-30-28(19-27)33(40-43(30)32-10-8-9-13-46-32)34-39-29-20-41(35(44)48-36(2,3)4)21-31(29)42(34)22-45-14-15-49(5,6)7/h11-12,16-19,23,32H,8-10,13-15,20-22H2,1-7H3
• InChIKey: JBCHYFPEJZALST-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 92.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 165179662) is tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(Oc1ccc2c(c1)c(-c1nc3c(n1COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C3)nn2C1CCCCO1)c1cc(F)cc(F)c1.

What is the InChIKey of tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

The InChIKey is JBCHYFPEJZALST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N5O5Si/c1-23(24-16-25(37)18-26(38)17-24)47-27-11-12-30-28(19-27)33(40-43(30)32-10-8-9-13-46-32)34-39-29-20-41(35(44)48-36(2,3)4)21-31(29)42(34)22-45-14-15-49(5,6)7/h11-12,16-19,23,32H,8-10,13-15,20-22H2,1-7H3.

What are the key properties of tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?

tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 695.88 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[1-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 165179662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).