propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H33BrF2N2O3 — CID 137378842

About propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 137378842) has the molecular formula C23H33BrF2N2O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 137378842
• Molecular Formula: C23H33BrF2N2O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.16
• IUPAC Name: propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br
• InChI: InChI=1S/C23H33BrF2N2O3/c1-13(2)30-20(29)19(31-21(5,6)7)16-14(3)27-15(4)17(24)18(16)28-10-8-22(9-11-28)12-23(22,25)26/h13,19H,8-12H2,1-7H3
• InChIKey: OKMUAIISNDJGBL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 137378842) is propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br.

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

The InChIKey is OKMUAIISNDJGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrF2N2O3/c1-13(2)30-20(29)19(31-21(5,6)7)16-14(3)27-15(4)17(24)18(16)28-10-8-22(9-11-28)12-23(22,25)26/h13,19H,8-12H2,1-7H3.

What are the key properties of propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 503.43 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 137378842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).