2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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

C45H45ClF3N5O6 — CID 157290999

About 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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 157290999) has the molecular formula C45H45ClF3N5O6 and a molecular weight of 844.33 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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: 157290999
• Molecular Formula: C45H45ClF3N5O6
• Molecular Weight: 844.33 g/mol
• Exact Mass: 843.30
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2
• InChI: InChI=1S/C45H45ClF3N5O6/c1-58-40-28(24-54-25-44(43(56)57)16-14-29(54)15-17-44)21-36(45(47,48)49)42(53-40)60-38-13-11-32-31(4-2-5-33(32)38)34-6-3-7-35(39(34)46)37-12-9-27(41(52-37)59-19-18-50)23-51-22-26-8-10-30(55)20-26/h2-7,9,12,21,26,29,38,51H,8,10-11,13-17,19-20,22-25H2,1H3,(H,56,57)/t26-,29?,38+,44?/m1/s1
• InChIKey: BAUMKSVZZMFWJS-JHWKYGJHSA-N
• XLogP: 8.75
• TPSA: 146.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.33
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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 157290999) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2.

What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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 BAUMKSVZZMFWJS-JHWKYGJHSA-N. The full InChI is InChI=1S/C45H45ClF3N5O6/c1-58-40-28(24-54-25-44(43(56)57)16-14-29(54)15-17-44)21-36(45(47,48)49)42(53-40)60-38-13-11-32-31(4-2-5-33(32)38)34-6-3-7-35(39(34)46)37-12-9-27(41(52-37)59-19-18-50)23-51-22-26-8-10-30(55)20-26/h2-7,9,12,21,26,29,38,51H,8,10-11,13-17,19-20,22-25H2,1H3,(H,56,57)/t26-,29?,38+,44?/m1/s1.

What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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 844.33 g/mol, XLogP of 8.75, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-5-[[[(1R)-3-oxocyclopentyl]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 157290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).