(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H20F3N7O3S — CID 135125801

IUPAC(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncccn4)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C22H20F3N7O3S/c1-22(12-36(33,34)32(2)21(26)31-22)14-6-13(8-16(24)20(14)25)7-15(23)17-9-30-19(10-29-17)35-11-18-27-4-3-5-28-18/h3-10H,11-12H2,1-2H3,(H2,26,31)/b15-7-/t22-/m0/s1
InChIKeyFFDDVJXLKUZNQX-AELLWPAVSA-N
MW519.51 g/mol
LogP2.40
Rot. Bonds6

About (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125801) has the molecular formula C22H20F3N7O3S and a molecular weight of 519.51 g/mol. Its IUPAC name is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125801
Molecular FormulaC22H20F3N7O3S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncccn4)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C22H20F3N7O3S/c1-22(12-36(33,34)32(2)21(26)31-22)14-6-13(8-16(24)20(14)25)7-15(23)17-9-30-19(10-29-17)35-11-18-27-4-3-5-28-18/h3-10H,11-12H2,1-2H3,(H2,26,31)/b15-7-/t22-/m0/s1
InChIKeyFFDDVJXLKUZNQX-AELLWPAVSA-N
XLogP2.40
TPSA136.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125801) is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncccn4)cn3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is FFDDVJXLKUZNQX-AELLWPAVSA-N. The full InChI is InChI=1S/C22H20F3N7O3S/c1-22(12-36(33,34)32(2)21(26)31-22)14-6-13(8-16(24)20(14)25)7-15(23)17-9-30-19(10-29-17)35-11-18-27-4-3-5-28-18/h3-10H,11-12H2,1-2H3,(H2,26,31)/b15-7-/t22-/m0/s1.
What are the key properties of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 519.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(pyrimidin-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).