(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

C36H56F2N6O4Si2 — CID 169045244

About (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide

(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (PubChem CID 169045244) has the molecular formula C36H56F2N6O4Si2 and a molecular weight of 731.05 g/mol. Its IUPAC name is (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
• PubChem CID: 169045244
• Molecular Formula: C36H56F2N6O4Si2
• Molecular Weight: 731.05 g/mol
• Exact Mass: 730.39
• IUPAC Name: (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide
• SMILES: C[C@@H](C(=O)N(C)c1cc2c(nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F)N1CCOCC1
• InChI: InChI=1S/C36H56F2N6O4Si2/c1-24(42-10-12-46-13-11-42)35(45)41(3)27-19-28-33(31(38)30(27)37)39-34(43(28)22-47-14-16-49(4,5)6)32-26-18-25-20-36(25,2)21-29(26)44(40-32)23-48-15-17-50(7,8)9/h19,24-25H,10-18,20-23H2,1-9H3/t24-,25+,36+/m0/s1
• InChIKey: DEIDHWFWRGRYOK-SXIDADOMSA-N
• XLogP: 6.61
• TPSA: 86.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.05
LogP ≤ 5	6.61
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 (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The IUPAC name of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide (CID 169045244) is (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The canonical SMILES for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is C[C@@H](C(=O)N(C)c1cc2c(nc(-c3nn(COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F)N1CCOCC1.

What is the InChIKey of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

The InChIKey is DEIDHWFWRGRYOK-SXIDADOMSA-N. The full InChI is InChI=1S/C36H56F2N6O4Si2/c1-24(42-10-12-46-13-11-42)35(45)41(3)27-19-28-33(31(38)30(27)37)39-34(43(28)22-47-14-16-49(4,5)6)32-26-18-25-20-36(25,2)21-29(26)44(40-32)23-48-15-17-50(7,8)9/h19,24-25H,10-18,20-23H2,1-9H3/t24-,25+,36+/m0/s1.

What are the key properties of (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide?

(2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide has a molecular weight of 731.05 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydrocyclopropa[f]indazol-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-N-methyl-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 169045244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).