2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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

C43H44ClF4N5O6 — CID 146297375

About 2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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-[4-fluoro-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 146297375) has the molecular formula C43H44ClF4N5O6 and a molecular weight of 838.30 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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-[4-fluoro-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: 146297375
• Molecular Formula: C43H44ClF4N5O6
• Molecular Weight: 838.30 g/mol
• Exact Mass: 837.29
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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(O[C@H]2CCc3c(-c4cccc(-c5cc(F)c(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2
• InChI: InChI=1S/C43H44ClF4N5O6/c1-57-38-23(21-53-22-42(41(55)56)15-13-25(53)14-16-42)17-32(43(46,47)48)40(52-38)59-35-11-10-27-26(5-3-6-28(27)35)29-7-4-8-30(37(29)44)34-18-33(45)31(39(51-34)58-2)20-49-19-24-9-12-36(54)50-24/h3-8,17-18,24-25,35,49H,9-16,19-22H2,1-2H3,(H,50,54)(H,55,56)/t24-,25?,35-,42?/m0/s1
• InChIKey: PFEUXRVJPQVYMI-LZGZVWGASA-N
• XLogP: 7.90
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.30
LogP ≤ 5	7.90
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-[4-fluoro-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-[4-fluoro-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 146297375) is 2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(O[C@H]2CCc3c(-c4cccc(-c5cc(F)c(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-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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 PFEUXRVJPQVYMI-LZGZVWGASA-N. The full InChI is InChI=1S/C43H44ClF4N5O6/c1-57-38-23(21-53-22-42(41(55)56)15-13-25(53)14-16-42)17-32(43(46,47)48)40(52-38)59-35-11-10-27-26(5-3-6-28(27)35)29-7-4-8-30(37(29)44)34-18-33(45)31(39(51-34)58-2)20-49-19-24-9-12-36(54)50-24/h3-8,17-18,24-25,35,49H,9-16,19-22H2,1-2H3,(H,50,54)(H,55,56)/t24-,25?,35-,42?/m0/s1.

What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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-[4-fluoro-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 838.30 g/mol, XLogP of 7.90, 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-[4-fluoro-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 146297375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).