tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C48H58ClF5N4O6Si — CID 177333471

About tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177333471) has the molecular formula C48H58ClF5N4O6Si and a molecular weight of 945.54 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177333471
• Molecular Formula: C48H58ClF5N4O6Si
• Molecular Weight: 945.54 g/mol
• Exact Mass: 944.37
• IUPAC Name: tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc(Cl)c(C(=O)N4C[C@H]5CC[C@@H]([C@H]4CO[Si](C)(C)C(C)(C)C)N5C(=O)OC(C)(C)C)cc3F)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C48H58ClF5N4O6Si/c1-28-40(48(52,53)54)34(23-38(41(28)51)56(24-29-12-17-32(61-8)18-13-29)25-30-14-19-33(62-9)20-15-30)42-36(50)22-35(43(49)55-42)44(59)57-26-31-16-21-37(58(31)45(60)64-46(2,3)4)39(57)27-63-65(10,11)47(5,6)7/h12-15,17-20,22-23,31,37,39H,16,21,24-27H2,1-11H3/t31-,37+,39-/m1/s1
• InChIKey: HQTKXIVCRIRBES-KUIVPEBOSA-N
• XLogP: 11.85
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.54
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177333471) is tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc(Cl)c(C(=O)N4C[C@H]5CC[C@@H]([C@H]4CO[Si](C)(C)C(C)(C)C)N5C(=O)OC(C)(C)C)cc3F)c(C(F)(F)F)c(C)c2F)cc1.

What is the InChIKey of tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HQTKXIVCRIRBES-KUIVPEBOSA-N. The full InChI is InChI=1S/C48H58ClF5N4O6Si/c1-28-40(48(52,53)54)34(23-38(41(28)51)56(24-29-12-17-32(61-8)18-13-29)25-30-14-19-33(62-9)20-15-30)42-36(50)22-35(43(49)55-42)44(59)57-26-31-16-21-37(58(31)45(60)64-46(2,3)4)39(57)27-63-65(10,11)47(5,6)7/h12-15,17-20,22-23,31,37,39H,16,21,24-27H2,1-11H3/t31-,37+,39-/m1/s1.

What are the key properties of tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 945.54 g/mol, XLogP of 11.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177333471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).