6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid

C15H15BrF4N2O4S — CID 175932979

IUPAC6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)N1CC2(CC2)C(NS(=O)(=O)C(F)F)C1Cc1cc(F)cc(Br)c1F
InChIInChI=1S/C15H15BrF4N2O4S/c16-9-5-8(17)3-7(11(9)18)4-10-12(21-27(25,26)13(19)20)15(1-2-15)6-22(10)14(23)24/h3,5,10,12-13,21H,1-2,4,6H2,(H,23,24)
InChIKeyCKPZQHDWPSGAJV-UHFFFAOYSA-N
MW475.26 g/mol
LogP2.92
Rot. Bonds5

About 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid

6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 175932979) has the molecular formula C15H15BrF4N2O4S and a molecular weight of 475.26 g/mol. Its IUPAC name is 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid
PubChem CID175932979
Molecular FormulaC15H15BrF4N2O4S
Molecular Weight475.26 g/mol
Exact Mass473.99
IUPAC Name6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid
SMILESO=C(O)N1CC2(CC2)C(NS(=O)(=O)C(F)F)C1Cc1cc(F)cc(Br)c1F
InChIInChI=1S/C15H15BrF4N2O4S/c16-9-5-8(17)3-7(11(9)18)4-10-12(21-27(25,26)13(19)20)15(1-2-15)6-22(10)14(23)24/h3,5,10,12-13,21H,1-2,4,6H2,(H,23,24)
InChIKeyCKPZQHDWPSGAJV-UHFFFAOYSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.26
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-7-(difluoromethylsulfonylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(2R)-1,1-difluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036752
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036490
N-[(6S,7S)-5-[(2R)-2-cyanooxetane-2-carbonyl]-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]-1,1-difluoromethanesulfonamide
CID 177090590
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036376
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 169036542
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036804
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(6S,7S)-6-[[3-(2,5-difluorophenyl)-2,5-difluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036381
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036370
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036642

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid?
The IUPAC name of 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid (CID 175932979) is 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid is O=C(O)N1CC2(CC2)C(NS(=O)(=O)C(F)F)C1Cc1cc(F)cc(Br)c1F.
What is the InChIKey of 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid?
The InChIKey is CKPZQHDWPSGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF4N2O4S/c16-9-5-8(17)3-7(11(9)18)4-10-12(21-27(25,26)13(19)20)15(1-2-15)6-22(10)14(23)24/h3,5,10,12-13,21H,1-2,4,6H2,(H,23,24).
What are the key properties of 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid?
6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 475.26 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 175932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).