propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C35H43FN2O4 — CID 126574113

About propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574113) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574113
• Molecular Formula: C35H43FN2O4
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.32
• IUPAC Name: propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CC3CC3C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H43FN2O4/c1-21(2)41-34(39)33(42-35(5,6)7)31-23(4)37-22(3)30(32(31)38-19-26-18-27(26)20-38)25-10-14-29(15-11-25)40-17-16-24-8-12-28(36)13-9-24/h8-15,21,26-27,33H,16-20H2,1-7H3/t26?,27?,33-/m0/s1
• InChIKey: MICSXTLVCJGRMU-JOWOKMIBSA-N
• XLogP: 7.39
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574113) is propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CC3CC3C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MICSXTLVCJGRMU-JOWOKMIBSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-21(2)41-34(39)33(42-35(5,6)7)31-23(4)37-22(3)30(32(31)38-19-26-18-27(26)20-38)25-10-14-29(15-11-25)40-17-16-24-8-12-28(36)13-9-24/h8-15,21,26-27,33H,16-20H2,1-7H3/t26?,27?,33-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 574.74 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126574113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).