(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H18F2N6O2S — CID 135125674

IUPAC(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-20(11-31(29,30)28(2)19(23)27-20)13-7-12(3-4-14(13)21)8-15(22)16-9-17-18(10-26-16)25-6-5-24-17/h3-10H,11H2,1-2H3,(H2,23,27)/b15-8-/t20-/m0/s1
InChIKeyTZEUUXFFMGKWJK-SLPYIPCOSA-N
MW444.47 g/mol
LogP2.44
Rot. Bonds3

About (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125674) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125674
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18F2N6O2S/c1-20(11-31(29,30)28(2)19(23)27-20)13-7-12(3-4-14(13)21)8-15(22)16-9-17-18(10-26-16)25-6-5-24-17/h3-10H,11H2,1-2H3,(H2,23,27)/b15-8-/t20-/m0/s1
InChIKeyTZEUUXFFMGKWJK-SLPYIPCOSA-N
XLogP2.44
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]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-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125674) is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is TZEUUXFFMGKWJK-SLPYIPCOSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-20(11-31(29,30)28(2)19(23)27-20)13-7-12(3-4-14(13)21)8-15(22)16-9-17-18(10-26-16)25-6-5-24-17/h3-10H,11H2,1-2H3,(H2,23,27)/b15-8-/t20-/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 444.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).