(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C13H15BrFN3O2S — CID 86715848

IUPAC(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1
InChIKeyOJSKGLKVCSCGHR-GFCCVEGCSA-N
MW376.25 g/mol
LogP1.91
Rot. Bonds1

About (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 86715848) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID86715848
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1
InChIKeyOJSKGLKVCSCGHR-GFCCVEGCSA-N
XLogP1.91
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71532119
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 78101254
(8R)-8-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 159917117
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568423
[7-(5-bromo-2-fluoro-3-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamic acid
CID 90301289
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
CID 161148890
(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 160844847

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 86715848) is (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is OJSKGLKVCSCGHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1.
What are the key properties of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 376.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 86715848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).