[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

C14H15BrFN3O4S — CID 90301289

IUPAC[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
SMILESCC1(c2cc(Br)cnc2F)CS(=O)(=O)C2(CCC2)C(NC(=O)O)=N1
InChIInChI=1S/C14H15BrFN3O4S/c1-13(9-5-8(15)6-17-10(9)16)7-24(22,23)14(3-2-4-14)11(19-13)18-12(20)21/h5-6H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGFRWSHXODVEJTJ-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.22
Rot. Bonds1

About [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

[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 (PubChem CID 90301289) has the molecular formula C14H15BrFN3O4S and a molecular weight of 420.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90301289
Molecular FormulaC14H15BrFN3O4S
Molecular Weight420.26 g/mol
Exact Mass419.00
IUPAC Name[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
SMILESCC1(c2cc(Br)cnc2F)CS(=O)(=O)C2(CCC2)C(NC(=O)O)=N1
InChIInChI=1S/C14H15BrFN3O4S/c1-13(9-5-8(15)6-17-10(9)16)7-24(22,23)14(3-2-4-14)11(19-13)18-12(20)21/h5-6H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGFRWSHXODVEJTJ-UHFFFAOYSA-N
XLogP2.22
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733
(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
[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301221
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
CID 122575087
(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
2-[5-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;(6R)-6-(5-bromo-2-fluoro-3-pyridinyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine;5-chloro-3-methylpyridine-2-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 158469162
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
[5-(5-bromo-2-fluorophenyl)-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-3-yl]carbamic acid
CID 135126002
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
[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
CID 121266666
tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(c2cc(Br)cnc2F)CS(=O)(=O)C2(CCC2)C(NC(=O)O)=N1.
What is the InChIKey of [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?
The InChIKey is GFRWSHXODVEJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O4S/c1-13(9-5-8(15)6-17-10(9)16)7-24(22,23)14(3-2-4-14)11(19-13)18-12(20)21/h5-6H,2-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of [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?
[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 has a molecular weight of 420.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90301289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).