(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C22H20F2N4O3S2 — CID 135285462

IUPAC(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(S(C)(=O)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1
InChIKeyWATKSQNPDRPROG-XJIPBONXSA-N
MW490.56 g/mol
LogP3.13
Rot. Bonds6

About (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 135285462) has the molecular formula C22H20F2N4O3S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID135285462
Molecular FormulaC22H20F2N4O3S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Name(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(S(C)(=O)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1
InChIKeyWATKSQNPDRPROG-XJIPBONXSA-N
XLogP3.13
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Related Compounds

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125856
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126469
US10246429, Example 232
CID 126523872
US10246429, Example 231
CID 126524075
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 304
CID 126558800
US11021493, Example 160
CID 135125680
US11021493, Example 137
CID 135125686
US11021493, Example 208
CID 135125789
US11021493, Example 167
CID 135126108
US11021493, Example 154
CID 135126139

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 135285462) is (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(S(C)(=O)=O)C[C@H]43)c2)cn1.
What is the InChIKey of (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is WATKSQNPDRPROG-XJIPBONXSA-N. The full InChI is InChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1.
What are the key properties of (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 490.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 135285462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).