5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid

C40H43ClF3N3O5 — CID 159919932

About 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid

5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid (PubChem CID 159919932) has the molecular formula C40H43ClF3N3O5 and a molecular weight of 738.25 g/mol. Its IUPAC name is 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid
• PubChem CID: 159919932
• Molecular Formula: C40H43ClF3N3O5
• Molecular Weight: 738.25 g/mol
• Exact Mass: 737.28
• IUPAC Name: 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C40H43ClF3N3O5/c1-39(50)20-26(21-39)45-22-25-15-17-33(46-38(25)52-3)31-12-7-11-30(36(31)41)28-10-6-9-27-23(14-16-29(27)28)19-34-32(40(42,43)44)18-24(37(47-34)51-2)8-4-5-13-35(48)49/h6-7,9-12,15,17-18,23,26,45,50H,4-5,8,13-14,16,19-22H2,1-3H3,(H,48,49)/t23-,26?,39?/m1/s1
• InChIKey: NYGPHVCFLGHNEP-ONEJBXRKSA-N
• XLogP: 8.57
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.25
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid?

The IUPAC name of 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid (CID 159919932) is 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid.

What is the SMILES notation for 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid?

The canonical SMILES for 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

What is the InChIKey of 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid?

The InChIKey is NYGPHVCFLGHNEP-ONEJBXRKSA-N. The full InChI is InChI=1S/C40H43ClF3N3O5/c1-39(50)20-26(21-39)45-22-25-15-17-33(46-38(25)52-3)31-12-7-11-30(36(31)41)28-10-6-9-27-23(14-16-29(27)28)19-34-32(40(42,43)44)18-24(37(47-34)51-2)8-4-5-13-35(48)49/h6-7,9-12,15,17-18,23,26,45,50H,4-5,8,13-14,16,19-22H2,1-3H3,(H,48,49)/t23-,26?,39?/m1/s1.

What are the key properties of 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid?

5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid has a molecular weight of 738.25 g/mol, XLogP of 8.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]pentanoic acid is sourced from PubChem (CID 159919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).