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

C41H42ClF3N4O6 — CID 146297154

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

1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 146297154) has the molecular formula C41H42ClF3N4O6 and a molecular weight of 779.26 g/mol. Its IUPAC name is 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
• PubChem CID: 146297154
• Molecular Formula: C41H42ClF3N4O6
• Molecular Weight: 779.26 g/mol
• Exact Mass: 778.27
• IUPAC Name: 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C)(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H42ClF3N4O6/c1-40(39(51)52)21-49(22-40)20-25-16-32(41(43,44)45)38(48-37(25)54-3)55-33-14-13-29-28(7-5-8-30(29)33)31-9-4-6-27(36(31)42)23-10-11-24(34(17-23)53-2)18-46-19-26-12-15-35(50)47-26/h4-11,16-17,26,33,46H,12-15,18-22H2,1-3H3,(H,47,50)(H,51,52)/t26-,33-/m0/s1
• InChIKey: JIPWWROEAOOYEO-UBOZLPQGSA-N
• XLogP: 7.45
• TPSA: 122.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.26
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 146297154) is 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C)(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is JIPWWROEAOOYEO-UBOZLPQGSA-N. The full InChI is InChI=1S/C41H42ClF3N4O6/c1-40(39(51)52)21-49(22-40)20-25-16-32(41(43,44)45)38(48-37(25)54-3)55-33-14-13-29-28(7-5-8-30(29)33)31-9-4-6-27(36(31)42)23-10-11-24(34(17-23)53-2)18-46-19-26-12-15-35(50)47-26/h4-11,16-17,26,33,46H,12-15,18-22H2,1-3H3,(H,47,50)(H,51,52)/t26-,33-/m0/s1.

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

1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 779.26 g/mol, XLogP of 7.45, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[(1S)-4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 146297154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).