(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

C24H23F3N4O3S — CID 135125686

IUPAC(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1
InChIInChI=1S/C24H23F3N4O3S/c1-3-4-9-34-21-13-29-19(12-30-21)18(27)11-15-5-6-17(26)16(10-15)23(2)20-7-8-24(14-25,22(28)31-23)35(20,32)33/h5-6,10-13,20H,7-9,14H2,1-2H3,(H2,28,31)/b18-11-/t20-,23+,24-/m0/s1
InChIKeyMFITYXXWNTVXIF-JXOCDECTSA-N
MW504.53 g/mol
LogP3.36
Rot. Bonds6

About (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 135125686) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.

Molecular Properties

Compound Name(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID135125686
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1
InChIInChI=1S/C24H23F3N4O3S/c1-3-4-9-34-21-13-29-19(12-30-21)18(27)11-15-5-6-17(26)16(10-15)23(2)20-7-8-24(14-25,22(28)31-23)35(20,32)33/h5-6,10-13,20H,7-9,14H2,1-2H3,(H2,28,31)/b18-11-/t20-,23+,24-/m0/s1
InChIKeyMFITYXXWNTVXIF-JXOCDECTSA-N
XLogP3.36
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-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 241
CID 126557058
US11021493, Example 160
CID 135125680
US11021493, Example 208
CID 135125789
US11021493, Example 167
CID 135126108
US11021493, Example 154
CID 135126139
US11021493, Example 168
CID 135126298
US11021493, Example 165
CID 135126435
US10246429, Example 244
CID 135285434

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The IUPAC name of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 135125686) is (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.
What is the SMILES notation for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The canonical SMILES for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is CC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1.
What is the InChIKey of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The InChIKey is MFITYXXWNTVXIF-JXOCDECTSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-3-4-9-34-21-13-29-19(12-30-21)18(27)11-15-5-6-17(26)16(10-15)23(2)20-7-8-24(14-25,22(28)31-23)35(20,32)33/h5-6,10-13,20H,7-9,14H2,1-2H3,(H2,28,31)/b18-11-/t20-,23+,24-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
(1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine has a molecular weight of 504.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is sourced from PubChem (CID 135125686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).