2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H55FN4O4 — CID 135206548

About 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206548) has the molecular formula C39H55FN4O4 and a molecular weight of 662.89 g/mol. Its IUPAC name is 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206548
• Molecular Formula: C39H55FN4O4
• Molecular Weight: 662.89 g/mol
• Exact Mass: 662.42
• IUPAC Name: 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(N(C)CCCN(C)C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H55FN4O4/c1-27-32(35(37(45)46)48-38(2,3)4)34(44-24-20-39(5,6)21-25-44)33(36(41-27)43(9)23-10-22-42(7)8)29-13-17-31(18-14-29)47-26-19-28-11-15-30(40)16-12-28/h11-18,35H,10,19-26H2,1-9H3,(H,45,46)
• InChIKey: CGLFVDCMLLPASK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.89
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206548) is 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(N(C)CCCN(C)C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CGLFVDCMLLPASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55FN4O4/c1-27-32(35(37(45)46)48-38(2,3)4)34(44-24-20-39(5,6)21-25-44)33(36(41-27)43(9)23-10-22-42(7)8)29-13-17-31(18-14-29)47-26-19-28-11-15-30(40)16-12-28/h11-18,35H,10,19-26H2,1-9H3,(H,45,46).

What are the key properties of 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 662.89 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).