2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

C43H45ClF3N5O6 — CID 146297456

About 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 146297456) has the molecular formula C43H45ClF3N5O6 and a molecular weight of 820.31 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• PubChem CID: 146297456
• Molecular Formula: C43H45ClF3N5O6
• Molecular Weight: 820.31 g/mol
• Exact Mass: 819.30
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C43H45ClF3N5O6/c1-56-38-24(20-48-21-26-10-14-36(53)49-26)9-12-34(50-38)32-8-4-7-31(37(32)44)28-5-3-6-30-29(28)11-13-35(30)58-40-33(43(45,46)47)19-25(39(51-40)57-2)22-52-23-42(41(54)55)17-15-27(52)16-18-42/h3-9,12,19,26-27,35,48H,10-11,13-18,20-23H2,1-2H3,(H,49,53)(H,54,55)/t26-,27?,35-,42?/m0/s1
• InChIKey: OZPBMQNRZROCKB-AQZURGIISA-N
• XLogP: 7.76
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.31
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 146297456) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The InChIKey is OZPBMQNRZROCKB-AQZURGIISA-N. The full InChI is InChI=1S/C43H45ClF3N5O6/c1-56-38-24(20-48-21-26-10-14-36(53)49-26)9-12-34(50-38)32-8-4-7-31(37(32)44)28-5-3-6-30-29(28)11-13-35(30)58-40-33(43(45,46)47)19-25(39(51-40)57-2)22-52-23-42(41(54)55)17-15-27(52)16-18-42/h3-9,12,19,26-27,35,48H,10-11,13-18,20-23H2,1-2H3,(H,49,53)(H,54,55)/t26-,27?,35-,42?/m0/s1.

What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 820.31 g/mol, XLogP of 7.76, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 146297456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).