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

C16H16BrF2N2O3- — CID 154514705

IUPAC2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
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)/p-1
InChIKeyCSOXSCKECZYDNG-UHFFFAOYSA-M
MW402.22 g/mol
LogP2.02
Rot. Bonds3

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

2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 154514705) has the molecular formula C16H16BrF2N2O3- and a molecular weight of 402.22 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-oxoacetate.

Molecular Properties

Compound Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID154514705
Molecular FormulaC16H16BrF2N2O3-
Molecular Weight402.22 g/mol
Exact Mass401.03
IUPAC Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
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)/p-1
InChIKeyCSOXSCKECZYDNG-UHFFFAOYSA-M
XLogP2.02
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Isopropyl 2-(5-bromo-2,6-dimethyl-4-(4-(trifluoromethyl)piperidin-1-yl)pyridin-3-yl)-2-oxoacetate
CID 118307679
Isopropyl 2-(5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307830
Isopropyl 2-(5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307859
2-[5-Bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid
CID 126574124
Propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethylpyridin-3-yl]-2-oxoacetate
CID 126589903
Propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 126590270
Propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 138497856
Propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate
CID 145227436
Isopropyl 2-(5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307716
Isopropyl 2-(5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307723
Isopropyl 2-(5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307729
Isopropyl 2-(5-bromo-4-(3,5-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307747

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-oxoacetate?
The IUPAC name of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 154514705) is 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 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 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)[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-oxoacetate?
The InChIKey is CSOXSCKECZYDNG-UHFFFAOYSA-M. 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)/p-1.
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-oxoacetate?
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 402.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-oxoacetate is sourced from PubChem (CID 154514705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).