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

C16H17BrF2N2O3 — CID 126574124

IUPAC2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid
SMILESCc1nc(C)c(C(=O)C(=O)O)c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C16H17BrF2N2O3/c1-8-10(13(22)14(23)24)12(11(17)9(2)20-8)21-5-3-15(4-6-21)7-16(15,18)19/h3-7H2,1-2H3,(H,23,24)
InChIKeyCSOXSCKECZYDNG-UHFFFAOYSA-N
MW403.22 g/mol
LogP3.35
Rot. Bonds3

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

2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid (PubChem CID 126574124) has the molecular formula C16H17BrF2N2O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid
PubChem CID126574124
Molecular FormulaC16H17BrF2N2O3
Molecular Weight403.22 g/mol
Exact Mass402.04
IUPAC Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid
SMILESCc1nc(C)c(C(=O)C(=O)O)c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C16H17BrF2N2O3/c1-8-10(13(22)14(23)24)12(11(17)9(2)20-8)21-5-3-15(4-6-21)7-16(15,18)19/h3-7H2,1-2H3,(H,23,24)
InChIKeyCSOXSCKECZYDNG-UHFFFAOYSA-N
XLogP3.35
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid?
The IUPAC name of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid (CID 126574124) is 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid is Cc1nc(C)c(C(=O)C(=O)O)c(N2CCC3(CC2)CC3(F)F)c1Br.
What is the InChIKey of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid?
The InChIKey is CSOXSCKECZYDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3/c1-8-10(13(22)14(23)24)12(11(17)9(2)20-8)21-5-3-15(4-6-21)7-16(15,18)19/h3-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid?
2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid has a molecular weight of 403.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid is sourced from PubChem (CID 126574124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).