2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

C44H47ClF3N5O5 — CID 146297225

About 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 146297225) has the molecular formula C44H47ClF3N5O5 and a molecular weight of 818.34 g/mol. Its IUPAC name is 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• PubChem CID: 146297225
• Molecular Formula: C44H47ClF3N5O5
• Molecular Weight: 818.34 g/mol
• Exact Mass: 817.32
• IUPAC Name: 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• SMILES: COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2
• InChI: InChI=1S/C44H47ClF3N5O5/c1-57-38-20-37(34(44(46,47)48)19-26(38)23-53-24-43(42(55)56)17-15-28(53)16-18-43)51-35-13-11-30-29(5-3-6-31(30)35)32-7-4-8-33(40(32)45)36-12-9-25(41(52-36)58-2)21-49-22-27-10-14-39(54)50-27/h3-9,12,19-20,27-28,35,49,51H,10-11,13-18,21-24H2,1-2H3,(H,50,54)(H,55,56)/t27-,28?,35-,43?/m0/s1
• InChIKey: ILJLCWIUBWMKSV-UYYLCFQFSA-N
• XLogP: 8.40
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.34
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The IUPAC name of 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 146297225) is 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The canonical SMILES for 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2.

What is the InChIKey of 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The InChIKey is ILJLCWIUBWMKSV-UYYLCFQFSA-N. The full InChI is InChI=1S/C44H47ClF3N5O5/c1-57-38-20-37(34(44(46,47)48)19-26(38)23-53-24-43(42(55)56)17-15-28(53)16-18-43)51-35-13-11-30-29(5-3-6-31(30)35)32-7-4-8-33(40(32)45)36-12-9-25(41(52-36)58-2)21-49-22-27-10-14-39(54)50-27/h3-9,12,19-20,27-28,35,49,51H,10-11,13-18,21-24H2,1-2H3,(H,50,54)(H,55,56)/t27-,28?,35-,43?/m0/s1.

What are the key properties of 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 818.34 g/mol, XLogP of 8.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(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]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 146297225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).