(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H20F3N5O3S — CID 135126108

IUPAC(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H20F3N5O3S/c1-5-12(2)32-18-10-26-17(9-27-18)15(22)7-13-6-14(19(24)16(23)8-13)21(3)11-33(30,31)29(4)20(25)28-21/h1,6-10,12H,11H2,2-4H3,(H2,25,28)/b15-7-/t12-,21-/m0/s1
InChIKeyKRUFNKSTSLXHAF-IFIJVCIQSA-N
MW479.48 g/mol
LogP2.43
Rot. Bonds5

About (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135126108) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135126108
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESC#C[C@H](C)Oc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H20F3N5O3S/c1-5-12(2)32-18-10-26-17(9-27-18)15(22)7-13-6-14(19(24)16(23)8-13)21(3)11-33(30,31)29(4)20(25)28-21/h1,6-10,12H,11H2,2-4H3,(H2,25,28)/b15-7-/t12-,21-/m0/s1
InChIKeyKRUFNKSTSLXHAF-IFIJVCIQSA-N
XLogP2.43
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine 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

(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
US11021493, Example 160
CID 135125680
US11021493, Example 137
CID 135125686
US11021493, Example 208
CID 135125789
US11021493, Example 154
CID 135126139
US11021493, Example 168
CID 135126298
US11021493, Example 165
CID 135126435
US10246429, Example 227
CID 135285462
(2S,5R)-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-2,5-dimethyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
CID 168281811

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135126108) is (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is C#C[C@H](C)Oc1cnc(/C(F)=C/c2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)c2)cn1.
What is the InChIKey of (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is KRUFNKSTSLXHAF-IFIJVCIQSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-5-12(2)32-18-10-26-17(9-27-18)15(22)7-13-6-14(19(24)16(23)8-13)21(3)11-33(30,31)29(4)20(25)28-21/h1,6-10,12H,11H2,2-4H3,(H2,25,28)/b15-7-/t12-,21-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 479.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-[5-[(2S)-but-3-yn-2-yl]oxypyrazin-2-yl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135126108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).