tert-butyl 2-[5-[2-(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 174226641

About tert-butyl 2-[5-[2-(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-[2-(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 174226641) has the molecular formula C36H47F2N5O5Si and a molecular weight of 695.88 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(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-[2-(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: 174226641
• Molecular Formula: C36H47F2N5O5Si
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.33
• IUPAC Name: tert-butyl 2-[5-[2-(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(C)(C)OC(=O)N1Cc2nc(-c3nn(C4CCCCO4)c4ccc(OCCc5cc(F)cc(F)c5)cc34)n(COCC[Si](C)(C)C)c2C1
• InChI: InChI=1S/C36H47F2N5O5Si/c1-36(2,3)48-35(44)41-21-29-31(22-41)42(23-45-15-16-49(4,5)6)34(39-29)33-28-20-27(46-14-12-24-17-25(37)19-26(38)18-24)10-11-30(28)43(40-33)32-9-7-8-13-47-32/h10-11,17-20,32H,7-9,12-16,21-23H2,1-6H3
• InChIKey: QWEHSJKFAFXXGR-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 92.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	8.06
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-[2-(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-[2-(3,5-difluorophenyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 174226641) is tert-butyl 2-[5-[2-(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-[2-(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-[2-(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(C)(C)OC(=O)N1Cc2nc(-c3nn(C4CCCCO4)c4ccc(OCCc5cc(F)cc(F)c5)cc34)n(COCC[Si](C)(C)C)c2C1.

What is the InChIKey of tert-butyl 2-[5-[2-(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 QWEHSJKFAFXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N5O5Si/c1-36(2,3)48-35(44)41-21-29-31(22-41)42(23-45-15-16-49(4,5)6)34(39-29)33-28-20-27(46-14-12-24-17-25(37)19-26(38)18-24)10-11-30(28)43(40-33)32-9-7-8-13-47-32/h10-11,17-20,32H,7-9,12-16,21-23H2,1-6H3.

What are the key properties of tert-butyl 2-[5-[2-(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-[2-(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 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[2-(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 174226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).