(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C23H22F2N4O3S2 — CID 126524075

IUPAC(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC#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/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1
InChIKeyBKSJVUKEEUFBSI-ITHVVHDKSA-N
MW504.58 g/mol
LogP3.52
Rot. Bonds6

About (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126524075) has the molecular formula C23H22F2N4O3S2 and a molecular weight of 504.58 g/mol. Its IUPAC name is (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126524075
Molecular FormulaC23H22F2N4O3S2
Molecular Weight504.58 g/mol
Exact Mass504.11
IUPAC Name(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC#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/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1
InChIKeyBKSJVUKEEUFBSI-ITHVVHDKSA-N
XLogP3.52
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.52
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-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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 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
US11021493, Example 168
CID 135126298

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126524075) is (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC#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-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is BKSJVUKEEUFBSI-ITHVVHDKSA-N. The full InChI is InChI=1S/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1.
What are the key properties of (1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6S)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 504.58 g/mol, XLogP of 3.52, 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-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126524075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).