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

C16H18BrF2N2O3- — CID 154516689

IUPAC2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)[O-])c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C16H19BrF2N2O3/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/h13,22H,3-7H2,1-2H3,(H,23,24)/p-1
InChIKeyCTTHYNFJANVQRT-UHFFFAOYSA-M
MW404.23 g/mol
LogP1.87
Rot. Bonds3

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

2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 154516689) has the molecular formula C16H18BrF2N2O3- and a molecular weight of 404.23 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-hydroxyacetate.

Molecular Properties

Compound Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID154516689
Molecular FormulaC16H18BrF2N2O3-
Molecular Weight404.23 g/mol
Exact Mass403.05
IUPAC Name2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)[O-])c(N2CCC3(CC2)CC3(F)F)c1Br
InChIInChI=1S/C16H19BrF2N2O3/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/h13,22H,3-7H2,1-2H3,(H,23,24)/p-1
InChIKeyCTTHYNFJANVQRT-UHFFFAOYSA-M
XLogP1.87
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-hydroxyacetate?
The IUPAC name of 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 154516689) is 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
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-hydroxyacetate?
The canonical SMILES for 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate 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-hydroxyacetate?
The InChIKey is CTTHYNFJANVQRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19BrF2N2O3/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/h13,22H,3-7H2,1-2H3,(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-hydroxyacetate?
2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 404.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 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-hydroxyacetate is sourced from PubChem (CID 154516689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).