4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane

C22H23F3N4O3S — CID 142379378

IUPAC4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane
SMILESC=CCOc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)C4CCC3S4(=O)=O)c2)cn1.CF
InChIInChI=1S/C21H20F2N4O3S.CH3F/c1-2-7-30-19-11-25-16(10-26-19)15(23)9-12-3-4-14(22)13(8-12)20-17-5-6-18(21(24)27-20)31(17,28)29;1-2/h2-4,8-11,17-18,20H,1,5-7H2,(H2,24,27);1H3/b15-9-;
InChIKeyDVKIZMGCAMPBJJ-SOCRLDLMSA-N
MW480.51 g/mol
LogP3.59
Rot. Bonds6

About 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane

4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane (PubChem CID 142379378) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane.

Molecular Properties

Compound Name4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane
PubChem CID142379378
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane
SMILESC=CCOc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)C4CCC3S4(=O)=O)c2)cn1.CF
InChIInChI=1S/C21H20F2N4O3S.CH3F/c1-2-7-30-19-11-25-16(10-26-19)15(23)9-12-3-4-14(22)13(8-12)20-17-5-6-18(21(24)27-20)31(17,28)29;1-2/h2-4,8-11,17-18,20H,1,5-7H2,(H2,24,27);1H3/b15-9-;
InChIKeyDVKIZMGCAMPBJJ-SOCRLDLMSA-N
XLogP3.59
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane
CID 142379311
4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 166991047
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
CID 135125373
3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-imidazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine
CID 135143218
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125803
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135125154
5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 155003905
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093
(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-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 135126330
(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126298
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126339

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane?
The IUPAC name of 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane (CID 142379378) is 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane.
What is the SMILES notation for 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane?
The canonical SMILES for 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane is C=CCOc1cnc(/C(F)=C/c2ccc(F)c(C3N=C(N)C4CCC3S4(=O)=O)c2)cn1.CF.
What is the InChIKey of 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane?
The InChIKey is DVKIZMGCAMPBJJ-SOCRLDLMSA-N. The full InChI is InChI=1S/C21H20F2N4O3S.CH3F/c1-2-7-30-19-11-25-16(10-26-19)15(23)9-12-3-4-14(22)13(8-12)20-17-5-6-18(21(24)27-20)31(17,28)29;1-2/h2-4,8-11,17-18,20H,1,5-7H2,(H2,24,27);1H3/b15-9-;.
What are the key properties of 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane?
4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane has a molecular weight of 480.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane is sourced from PubChem (CID 142379378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).