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

C24H24F2N4O2S — CID 126555287

IUPAC(1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIInChI=1S/C24H24F2N4O2S/c1-5-14(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(3)20-10-24(20,13-31-4)33-22(27)30-23/h1,6-9,11-12,14,20H,10,13H2,2-4H3,(H2,27,30)/b18-9-/t14-,20-,23+,24+/m0/s1
InChIKeyTZPMVFBCNRGHHQ-YYYSQDMTSA-N
MW470.55 g/mol
LogP4.17
Rot. Bonds7

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

(1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126555287) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126555287
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name(1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIInChI=1S/C24H24F2N4O2S/c1-5-14(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(3)20-10-24(20,13-31-4)33-22(27)30-23/h1,6-9,11-12,14,20H,10,13H2,2-4H3,(H2,27,30)/b18-9-/t14-,20-,23+,24+/m0/s1
InChIKeyTZPMVFBCNRGHHQ-YYYSQDMTSA-N
XLogP4.17
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-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
US10246429, Example 232
CID 126523872
US10246429, Example 231
CID 126524075
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
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
US10246429, Example 297
CID 135285415
US10246429, Example 303
CID 135285429

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126555287) is (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1.
What is the InChIKey of (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is TZPMVFBCNRGHHQ-YYYSQDMTSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-5-14(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(3)20-10-24(20,13-31-4)33-22(27)30-23/h1,6-9,11-12,14,20H,10,13H2,2-4H3,(H2,27,30)/b18-9-/t14-,20-,23+,24+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 470.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126555287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).