5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile

C20H19F2N5O2S — CID 135125725

IUPAC5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-12(4-5-15(14)21)7-16(22)17-10-25-13(8-23)9-26-17/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b16-7-/t20-/m0/s1
InChIKeyUJZXDTOBDWUJSM-YYFKYVOKSA-N
MW431.47 g/mol
LogP2.73
Rot. Bonds3

About 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile

5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (PubChem CID 135125725) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
PubChem CID135125725
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-12(4-5-15(14)21)7-16(22)17-10-25-13(8-23)9-26-17/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b16-7-/t20-/m0/s1
InChIKeyUJZXDTOBDWUJSM-YYFKYVOKSA-N
XLogP2.73
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile 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
US10246429, Example 233
CID 135285478
US11021493, Example 158
CID 135125598
US11021493, Example 106
CID 135125833
US11021493, Example 154
CID 135126139
US11021493, Example 107
CID 135126403
(2S,5R)-6-amino-2-[2-fluoro-5-(5-fluoro-2-pyridinyl)phenyl]-2-(fluoromethyl)-N,N,5-trimethyl-3,4-dihydropyridine-5-sulfonamide
CID 168275111
(2S,5R)-2-[2-fluoro-5-(5-methoxypyrazin-2-yl)phenyl]-2,5-dimethyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
CID 168281811
5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71532119
N'-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboximidamide
CID 89095041
US10246429, Example 230
CID 126556863
US11021493, Example 274
CID 135124957

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (CID 135125725) is 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The InChIKey is UJZXDTOBDWUJSM-YYFKYVOKSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-12(4-5-15(14)21)7-16(22)17-10-25-13(8-23)9-26-17/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b16-7-/t20-/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 135125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).