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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C43H44ClF7N4O6 — CID 177333785

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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177333785) has the molecular formula C43H44ClF7N4O6 and a molecular weight of 881.29 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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177333785
• Molecular Formula: C43H44ClF7N4O6
• Molecular Weight: 881.29 g/mol
• Exact Mass: 880.28
• 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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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]4[C@@H](O)C(F)F)N5C(=O)OC(C)(C)C)cc3F)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C43H44ClF7N4O6/c1-22-33(43(49,50)51)28(18-32(34(22)46)53(19-23-7-12-26(59-5)13-8-23)20-24-9-14-27(60-6)15-10-24)35-30(45)17-29(38(44)52-35)40(57)54-21-25-11-16-31(36(54)37(56)39(47)48)55(25)41(58)61-42(2,3)4/h7-10,12-15,17-18,25,31,36-37,39,56H,11,16,19-21H2,1-6H3/t25-,31+,36+,37-/m1/s1
• InChIKey: ZCFPLYXYZVMMKA-UMZPJDCQSA-N
• XLogP: 9.45
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.29
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 177333785) 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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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]4[C@@H](O)C(F)F)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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZCFPLYXYZVMMKA-UMZPJDCQSA-N. The full InChI is InChI=1S/C43H44ClF7N4O6/c1-22-33(43(49,50)51)28(18-32(34(22)46)53(19-23-7-12-26(59-5)13-8-23)20-24-9-14-27(60-6)15-10-24)35-30(45)17-29(38(44)52-35)40(57)54-21-25-11-16-31(36(54)37(56)39(47)48)55(25)41(58)61-42(2,3)4/h7-10,12-15,17-18,25,31,36-37,39,56H,11,16,19-21H2,1-6H3/t25-,31+,36+,37-/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-[(1R)-2,2-difluoro-1-hydroxyethyl]-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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 881.29 g/mol, XLogP of 9.45, 11 rotatable bonds, 1 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-[(1R)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177333785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).