(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C13H18FN5O2S — CID 170189288

IUPAC(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C13H18FN5O2S/c1-18(10-6-15-12(22-2)17-16-10)9-5-7-3-4-8(11(9)14)19(7)13(20)21/h6-9,11H,3-5H2,1-2H3,(H,20,21)/t7-,8+,9-,11+/m1/s1
InChIKeyIWDCXOGPDRCJAY-LOKLDPHHSA-N
MW327.39 g/mol
LogP1.65
Rot. Bonds3

About (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170189288) has the molecular formula C13H18FN5O2S and a molecular weight of 327.39 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170189288
Molecular FormulaC13H18FN5O2S
Molecular Weight327.39 g/mol
Exact Mass327.12
IUPAC Name(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C13H18FN5O2S/c1-18(10-6-15-12(22-2)17-16-10)9-5-7-3-4-8(11(9)14)19(7)13(20)21/h6-9,11H,3-5H2,1-2H3,(H,20,21)/t7-,8+,9-,11+/m1/s1
InChIKeyIWDCXOGPDRCJAY-LOKLDPHHSA-N
XLogP1.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

CID 169299827
CID 169299827
(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174110225
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046996
(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047492
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
[(2R,3R)-2-fluoro-3-[(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299871
2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
CID 166586475
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676776
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299814
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676942

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 170189288) is (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CSc1ncc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)O)nn1.
What is the InChIKey of (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IWDCXOGPDRCJAY-LOKLDPHHSA-N. The full InChI is InChI=1S/C13H18FN5O2S/c1-18(10-6-15-12(22-2)17-16-10)9-5-7-3-4-8(11(9)14)19(7)13(20)21/h6-9,11H,3-5H2,1-2H3,(H,20,21)/t7-,8+,9-,11+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170189288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).