tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C40H43F8N10O6+ — CID 123863075

About tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123863075) has the molecular formula C40H43F8N10O6+ and a molecular weight of 911.83 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 123863075
• Molecular Formula: C40H43F8N10O6+
• Molecular Weight: 911.83 g/mol
• Exact Mass: 911.32
• IUPAC Name: tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)C(C[n+]2cc(-c3cc(CNC(=O)C4CC(F)CN4C(=O)OC(C)(C)C)c(OC)cn3)cnc2C(F)(F)F)N1
• InChI: InChI=1S/C40H42F8N10O6/c1-38(2,3)64-37(61)58-18-24(41)8-30(58)34(60)52-11-21-7-27(50-16-32(21)63-5)23-14-55-36(40(46,47)48)57(17-23)19-29-25(42)9-28(56-29)33(59)51-10-20-6-26(49-15-31(20)62-4)22-12-53-35(54-13-22)39(43,44)45/h6-7,12-17,24-25,28-30,56H,8-11,18-19H2,1-5H3,(H-,51,52,59,60)/p+1
• InChIKey: LFPFOXRFJDAXNL-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 186.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.83
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123863075) is tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)C(C[n+]2cc(-c3cc(CNC(=O)C4CC(F)CN4C(=O)OC(C)(C)C)c(OC)cn3)cnc2C(F)(F)F)N1.

What is the InChIKey of tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LFPFOXRFJDAXNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42F8N10O6/c1-38(2,3)64-37(61)58-18-24(41)8-30(58)34(60)52-11-21-7-27(50-16-32(21)63-5)23-14-55-36(40(46,47)48)57(17-23)19-29-25(42)9-28(56-29)33(59)51-10-20-6-26(49-15-31(20)62-4)22-12-53-35(54-13-22)39(43,44)45/h6-7,12-17,24-25,28-30,56H,8-11,18-19H2,1-5H3,(H-,51,52,59,60)/p+1.

What are the key properties of tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 911.83 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-2-[[2-[1-[[3-fluoro-5-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)pyrimidin-1-ium-5-yl]-5-methoxy-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).