(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C20H17F5N4O2S — CID 135126161

IUPAC(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C20H17F5N4O2S/c1-30-16-7-27-15(6-28-16)14(22)5-10-2-3-13(21)11(4-10)19-9-31-17(20(23,24)25)12(19)8-32-18(26)29-19/h2-7,12,17H,8-9H2,1H3,(H2,26,29)/b14-5-/t12-,17+,19-/m1/s1
InChIKeyKRDTZIZUJNTCAC-PFXPYRGJSA-N
MW472.44 g/mol
LogP3.93
Rot. Bonds4

About (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126161) has the molecular formula C20H17F5N4O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126161
Molecular FormulaC20H17F5N4O2S
Molecular Weight472.44 g/mol
Exact Mass472.10
IUPAC Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C20H17F5N4O2S/c1-30-16-7-27-15(6-28-16)14(22)5-10-2-3-13(21)11(4-10)19-9-31-17(20(23,24)25)12(19)8-32-18(26)29-19/h2-7,12,17H,8-9H2,1H3,(H2,26,29)/b14-5-/t12-,17+,19-/m1/s1
InChIKeyKRDTZIZUJNTCAC-PFXPYRGJSA-N
XLogP3.93
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126161) is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is COc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1.
What is the InChIKey of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is KRDTZIZUJNTCAC-PFXPYRGJSA-N. The full InChI is InChI=1S/C20H17F5N4O2S/c1-30-16-7-27-15(6-28-16)14(22)5-10-2-3-13(21)11(4-10)19-9-31-17(20(23,24)25)12(19)8-32-18(26)29-19/h2-7,12,17H,8-9H2,1H3,(H2,26,29)/b14-5-/t12-,17+,19-/m1/s1.
What are the key properties of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 472.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).