6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine

C13H16FN3OS — CID 175056521

IUPAC6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cnc1F)N=CS2
InChIInChI=1S/C13H16FN3OS/c1-12(9-3-8(15)5-16-11(9)14)10-4-13(10,6-18-2)19-7-17-12/h3,5,7,10H,4,6,15H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyJJQJWGUTBUVLEW-CYZMBNFOSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds3

About 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine

6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine (PubChem CID 175056521) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine
PubChem CID175056521
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cnc1F)N=CS2
InChIInChI=1S/C13H16FN3OS/c1-12(9-3-8(15)5-16-11(9)14)10-4-13(10,6-18-2)19-7-17-12/h3,5,7,10H,4,6,15H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyJJQJWGUTBUVLEW-CYZMBNFOSA-N
XLogP2.20
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 175062424
(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbaldehyde
CID 175057361
2-[5-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-(3-methyl-5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 147248868
3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
CID 172726939
N-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(trideuteriomethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 172991496
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 160515281
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866726
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118866937
(1S,5S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488215
(1S,5R,6S)-5-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866079
(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine?
The IUPAC name of 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine (CID 175056521) is 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine.
What is the SMILES notation for 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine?
The canonical SMILES for 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine is COC[C@]12C[C@H]1[C@@](C)(c1cc(N)cnc1F)N=CS2.
What is the InChIKey of 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine?
The InChIKey is JJQJWGUTBUVLEW-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-12(9-3-8(15)5-16-11(9)14)10-4-13(10,6-18-2)19-7-17-12/h3,5,7,10H,4,6,15H2,1-2H3/t10-,12+,13+/m0/s1.
What are the key properties of 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine?
6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine has a molecular weight of 281.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(1S,5S,6S)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]pyridin-3-amine is sourced from PubChem (CID 175056521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).