tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate

C41H57F2N7O4Si — CID 165179615

About tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 165179615) has the molecular formula C41H57F2N7O4Si and a molecular weight of 778.03 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 165179615
• Molecular Formula: C41H57F2N7O4Si
• Molecular Weight: 778.03 g/mol
• Exact Mass: 777.42
• IUPAC Name: tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2Cc3nc(-c4nn(C5CCCCO5)c5ccc(NCc6cc(F)cc(F)c6)cc45)n(COCC[Si](C)(C)C)c3C2)CC1
• InChI: InChI=1S/C41H57F2N7O4Si/c1-41(2,3)54-40(51)48-14-12-28(13-15-48)24-47-25-34-36(26-47)49(27-52-17-18-55(4,5)6)39(45-34)38-33-22-32(44-23-29-19-30(42)21-31(43)20-29)10-11-35(33)50(46-38)37-9-7-8-16-53-37/h10-11,19-22,28,37,44H,7-9,12-18,23-27H2,1-6H3
• InChIKey: AFOGCKUMBMFXRY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 98.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.03
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate (CID 165179615) is tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2Cc3nc(-c4nn(C5CCCCO5)c5ccc(NCc6cc(F)cc(F)c6)cc45)n(COCC[Si](C)(C)C)c3C2)CC1.

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

The InChIKey is AFOGCKUMBMFXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F2N7O4Si/c1-41(2,3)54-40(51)48-14-12-28(13-15-48)24-47-25-34-36(26-47)49(27-52-17-18-55(4,5)6)39(45-34)38-33-22-32(44-23-29-19-30(42)21-31(43)20-29)10-11-35(33)50(46-38)37-9-7-8-16-53-37/h10-11,19-22,28,37,44H,7-9,12-18,23-27H2,1-6H3.

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

tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 778.03 g/mol, XLogP of 8.76, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5-[(3,5-difluorophenyl)methylamino]-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 165179615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).