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

C19H23BrF2N2O3 — CID 126589903

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

propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 126589903) has the molecular formula C19H23BrF2N2O3 and a molecular weight of 445.30 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-oxoacetate.

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-oxoacetate
• PubChem CID: 126589903
• Molecular Formula: C19H23BrF2N2O3
• Molecular Weight: 445.30 g/mol
• Exact Mass: 444.09
• 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-oxoacetate
• SMILES: Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC3(CC2)CC3(F)F)c1Br
• InChI: InChI=1S/C19H23BrF2N2O3/c1-10(2)27-17(26)16(25)13-11(3)23-12(4)14(20)15(13)24-7-5-18(6-8-24)9-19(18,21)22/h10H,5-9H2,1-4H3
• InChIKey: YUEHRALQVHNYHP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.30
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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-oxoacetate?

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-oxoacetate (CID 126589903) is propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

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-oxoacetate?

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-oxoacetate is Cc1nc(C)c(C(=O)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-oxoacetate?

The InChIKey is YUEHRALQVHNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N2O3/c1-10(2)27-17(26)16(25)13-11(3)23-12(4)14(20)15(13)24-7-5-18(6-8-24)9-19(18,21)22/h10H,5-9H2,1-4H3.

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-oxoacetate?

propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 445.30 g/mol, XLogP of 4.22, 4 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-oxoacetate is sourced from PubChem (CID 126589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).