(2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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

C46H57FN4O4 — CID 126572231

About (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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

(2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 126572231) has the molecular formula C46H57FN4O4 and a molecular weight of 748.98 g/mol. Its IUPAC name is (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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: (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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: 126572231
• Molecular Formula: C46H57FN4O4
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.44
• IUPAC Name: (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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(CN2C3CC2CN(Cc2ccccc2)C3)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H57FN4O4/c1-31-40(43(44(52)53)55-45(2,3)4)42(50-23-21-46(5,6)22-24-50)41(34-14-18-38(19-15-34)54-25-20-32-12-16-35(47)17-13-32)39(48-31)30-51-36-26-37(51)29-49(28-36)27-33-10-8-7-9-11-33/h7-19,36-37,43H,20-30H2,1-6H3,(H,52,53)/t36?,37?,43-/m0/s1
• InChIKey: NEJKYMRKJIHLKX-QIVCFGAFSA-N
• XLogP: 8.84
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 126572231) is (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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(CN2C3CC2CN(Cc2ccccc2)C3)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 NEJKYMRKJIHLKX-QIVCFGAFSA-N. The full InChI is InChI=1S/C46H57FN4O4/c1-31-40(43(44(52)53)55-45(2,3)4)42(50-23-21-46(5,6)22-24-50)41(34-14-18-38(19-15-34)54-25-20-32-12-16-35(47)17-13-32)39(48-31)30-51-36-26-37(51)29-49(28-36)27-33-10-8-7-9-11-33/h7-19,36-37,43H,20-30H2,1-6H3,(H,52,53)/t36?,37?,43-/m0/s1.

What are the key properties of (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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?

(2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 748.98 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[(3-benzyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-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 126572231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).