propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H47FN2O4 — CID 126574319

About propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574319) has the molecular formula C37H47FN2O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574319
• Molecular Formula: C37H47FN2O4
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.35
• IUPAC Name: propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-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(N2CCC3(CC2)CC3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H47FN2O4/c1-24(2)43-35(41)34(44-36(5,6)7)32-26(4)39-25(3)31(33(32)40-21-19-37(17-18-37)20-22-40)28-10-14-30(15-11-28)42-23-16-27-8-12-29(38)13-9-27/h8-15,24,34H,16-23H2,1-7H3/t34-/m0/s1
• InChIKey: DMDADEQWGQUDAL-UMSFTDKQSA-N
• XLogP: 8.31
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	8.31
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-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574319) is propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-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(N2CCC3(CC2)CC3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DMDADEQWGQUDAL-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H47FN2O4/c1-24(2)43-35(41)34(44-36(5,6)7)32-26(4)39-25(3)31(33(32)40-21-19-37(17-18-37)20-22-40)28-10-14-30(15-11-28)42-23-16-27-8-12-29(38)13-9-27/h8-15,24,34H,16-23H2,1-7H3/t34-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-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-(6-azaspiro[2.5]octan-6-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 602.79 g/mol, XLogP of 8.31, 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-(6-azaspiro[2.5]octan-6-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 126574319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).