(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one

C23H21F2N5O2S — CID 126557668

IUPAC(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(C)C(=O)N(C)[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5O2S/c1-5-8-32-18-12-27-17(11-28-18)16(25)10-13-6-7-15(24)14(9-13)22(2)19-23(3,20(31)30(19)4)33-21(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+,23-/m0/s1
InChIKeyAZIBPGRDJZWEKE-IYZNSYIOSA-N
MW469.52 g/mol
LogP2.97
Rot. Bonds5

About (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one

(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 126557668) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
PubChem CID126557668
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(C)C(=O)N(C)[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5O2S/c1-5-8-32-18-12-27-17(11-28-18)16(25)10-13-6-7-15(24)14(9-13)22(2)19-23(3,20(31)30(19)4)33-21(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+,23-/m0/s1
InChIKeyAZIBPGRDJZWEKE-IYZNSYIOSA-N
XLogP2.97
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one (CID 126557668) is (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@]4(C)C(=O)N(C)[C@H]43)c2)cn1.
What is the InChIKey of (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is AZIBPGRDJZWEKE-IYZNSYIOSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-5-8-32-18-12-27-17(11-28-18)16(25)10-13-6-7-15(24)14(9-13)22(2)19-23(3,20(31)30(19)4)33-21(26)29-22/h1,6-7,9-12,19H,8H2,2-4H3,(H2,26,29)/b16-10-/t19-,22+,23-/m0/s1.
What are the key properties of (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one?
(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 469.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 126557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).