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

C22H17F5N4O2S — CID 135126168

IUPAC(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H17F5N4O2S/c1-2-5-32-18-9-29-17(8-30-18)16(24)7-12-3-4-15(23)13(6-12)21-11-33-19(22(25,26)27)14(21)10-34-20(28)31-21/h1,3-4,6-9,14,19H,5,10-11H2,(H2,28,31)/b16-7-/t14-,19+,21-/m1/s1
InChIKeyZIKMCSQBXXNAMM-CUWGKCGESA-N
MW496.46 g/mol
LogP3.93
Rot. Bonds5

About (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126168) has the molecular formula C22H17F5N4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126168
Molecular FormulaC22H17F5N4O2S
Molecular Weight496.46 g/mol
Exact Mass496.10
IUPAC Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C22H17F5N4O2S/c1-2-5-32-18-9-29-17(8-30-18)16(24)7-12-3-4-15(23)13(6-12)21-11-33-19(22(25,26)27)14(21)10-34-20(28)31-21/h1,3-4,6-9,14,19H,5,10-11H2,(H2,28,31)/b16-7-/t14-,19+,21-/m1/s1
InChIKeyZIKMCSQBXXNAMM-CUWGKCGESA-N
XLogP3.93
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126168) is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C#CCOc1cnc(/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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ZIKMCSQBXXNAMM-CUWGKCGESA-N. The full InChI is InChI=1S/C22H17F5N4O2S/c1-2-5-32-18-9-29-17(8-30-18)16(24)7-12-3-4-15(23)13(6-12)21-11-33-19(22(25,26)27)14(21)10-34-20(28)31-21/h1,3-4,6-9,14,19H,5,10-11H2,(H2,28,31)/b16-7-/t14-,19+,21-/m1/s1.
What are the key properties of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 496.46 g/mol, XLogP of 3.93, 5 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-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).