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

C24H22F2N4O2S — CID 126554901

IUPAC1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C24H22F2N4O2S/c1-5-13(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(4)20-10-24(20,14(3)31)33-22(27)30-23/h1,6-9,11-13,20H,10H2,2-4H3,(H2,27,30)/b18-9-/t13-,20-,23+,24+/m0/s1
InChIKeyDHCXLPMQECZENY-MCGFEWDGSA-N
MW468.53 g/mol
LogP4.11
Rot. Bonds6

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

1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone (PubChem CID 126554901) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
PubChem CID126554901
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1
InChIInChI=1S/C24H22F2N4O2S/c1-5-13(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(4)20-10-24(20,14(3)31)33-22(27)30-23/h1,6-9,11-13,20H,10H2,2-4H3,(H2,27,30)/b18-9-/t13-,20-,23+,24+/m0/s1
InChIKeyDHCXLPMQECZENY-MCGFEWDGSA-N
XLogP4.11
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone (CID 126554901) is 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone is C#C[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(C)=O)C[C@H]43)c2)cn1.
What is the InChIKey of 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone?
The InChIKey is DHCXLPMQECZENY-MCGFEWDGSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-5-13(2)32-21-12-28-19(11-29-21)18(26)9-15-6-7-17(25)16(8-15)23(4)20-10-24(20,14(3)31)33-22(27)30-23/h1,6-9,11-13,20H,10H2,2-4H3,(H2,27,30)/b18-9-/t13-,20-,23+,24+/m0/s1.
What are the key properties of 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone?
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone has a molecular weight of 468.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone is sourced from PubChem (CID 126554901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).