[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C41H57F4N5O6 — CID 143732986

About [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 143732986) has the molecular formula C41H57F4N5O6 and a molecular weight of 791.93 g/mol. Its IUPAC name is [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 143732986
• Molecular Formula: C41H57F4N5O6
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.42
• IUPAC Name: [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC12CCC(C(=O)OCC34CCC(COC(=O)C56CCC(NCC(=O)N7CCC(F)(F)C7)(CC5)CC6)(CC3)CC4)(CC1)CC2
• InChI: InChI=1S/C41H57F4N5O6/c42-40(43)19-20-49(25-40)30(51)23-47-38-13-7-36(8-14-38,9-15-38)32(53)55-27-34-1-4-35(5-2-34,6-3-34)28-56-33(54)37-10-16-39(17-11-37,18-12-37)48-24-31(52)50-26-41(44,45)21-29(50)22-46/h29,47-48H,1-21,23-28H2
• InChIKey: JEDBSKZPCNIREO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 143732986) is [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is N#CC1CC(F)(F)CN1C(=O)CNC12CCC(C(=O)OCC34CCC(COC(=O)C56CCC(NCC(=O)N7CCC(F)(F)C7)(CC5)CC6)(CC3)CC4)(CC1)CC2.

What is the InChIKey of [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is JEDBSKZPCNIREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F4N5O6/c42-40(43)19-20-49(25-40)30(51)23-47-38-13-7-36(8-14-38,9-15-38)32(53)55-27-34-1-4-35(5-2-34,6-3-34)28-56-33(54)37-10-16-39(17-11-37,18-12-37)48-24-31(52)50-26-41(44,45)21-29(50)22-46/h29,47-48H,1-21,23-28H2.

What are the key properties of [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

[4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 791.93 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]methyl 4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 143732986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).