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

C41H43ClF3N3O6 — CID 160533065

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

(2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid (PubChem CID 160533065) has the molecular formula C41H43ClF3N3O6 and a molecular weight of 766.26 g/mol. Its IUPAC name is (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid
• PubChem CID: 160533065
• Molecular Formula: C41H43ClF3N3O6
• Molecular Weight: 766.26 g/mol
• Exact Mass: 765.28
• IUPAC Name: (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid
• SMILES: CC[C@H](CCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OC)n5)c4Cl)cccc32)nc1OC)C(=O)O
• InChI: InChI=1S/C41H43ClF3N3O6/c1-4-24(40(50)51)12-13-25-20-33(41(43,44)45)39(48-37(25)52-2)54-35-18-16-29-28(7-5-8-30(29)35)31-9-6-10-32(36(31)42)34-17-14-26(38(47-34)53-3)22-46-21-23-11-15-27(49)19-23/h5-10,14,17,20,23-24,35,46H,4,11-13,15-16,18-19,21-22H2,1-3H3,(H,50,51)/t23-,24-,35+/m1/s1
• InChIKey: QVUMRBUHGZPKLB-KOOBERTFSA-N
• XLogP: 9.07
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.26
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid (CID 160533065) is (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid.

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

The canonical SMILES for (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid is CC[C@H](CCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)c(OC)n5)c4Cl)cccc32)nc1OC)C(=O)O.

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

The InChIKey is QVUMRBUHGZPKLB-KOOBERTFSA-N. The full InChI is InChI=1S/C41H43ClF3N3O6/c1-4-24(40(50)51)12-13-25-20-33(41(43,44)45)39(48-37(25)52-2)54-35-18-16-29-28(7-5-8-30(29)35)31-9-6-10-32(36(31)42)34-17-14-26(38(47-34)53-3)22-46-21-23-11-15-27(49)19-23/h5-10,14,17,20,23-24,35,46H,4,11-13,15-16,18-19,21-22H2,1-3H3,(H,50,51)/t23-,24-,35+/m1/s1.

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

(2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid has a molecular weight of 766.26 g/mol, XLogP of 9.07, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid is sourced from PubChem (CID 160533065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).