3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid

C41H44ClF3N4O6 — CID 146297187

About 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid

3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid (PubChem CID 146297187) has the molecular formula C41H44ClF3N4O6 and a molecular weight of 781.27 g/mol. Its IUPAC name is 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid
• PubChem CID: 146297187
• Molecular Formula: C41H44ClF3N4O6
• Molecular Weight: 781.27 g/mol
• Exact Mass: 780.29
• IUPAC Name: 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid
• SMILES: COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNCC(C)(C)C(=O)O
• InChI: InChI=1S/C41H44ClF3N4O6/c1-40(2,39(51)52)22-47-20-24-17-31(41(43,44)45)35(18-34(24)53-3)55-33-15-13-27-26(7-5-8-28(27)33)29-9-6-10-30(37(29)42)32-14-11-23(38(49-32)54-4)19-46-21-25-12-16-36(50)48-25/h5-11,14,17-18,25,33,46-47H,12-13,15-16,19-22H2,1-4H3,(H,48,50)(H,51,52)/t25-,33-/m0/s1
• InChIKey: OKTMPBRHMCWSBZ-JQJBXXCASA-N
• XLogP: 7.74
• TPSA: 131.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.27
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid (CID 146297187) is 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid is COc1cc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNCC(C)(C)C(=O)O.

What is the InChIKey of 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid?

The InChIKey is OKTMPBRHMCWSBZ-JQJBXXCASA-N. The full InChI is InChI=1S/C41H44ClF3N4O6/c1-40(2,39(51)52)22-47-20-24-17-31(41(43,44)45)35(18-34(24)53-3)55-33-15-13-27-26(7-5-8-28(27)33)29-9-6-10-30(37(29)42)32-14-11-23(38(49-32)54-4)19-46-21-25-12-16-36(50)48-25/h5-11,14,17-18,25,33,46-47H,12-13,15-16,19-22H2,1-4H3,(H,48,50)(H,51,52)/t25-,33-/m0/s1.

What are the key properties of 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid?

3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 781.27 g/mol, XLogP of 7.74, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]oxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146297187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).