(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C24H26F2N4O3S — CID 135125789

About (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125789) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

• Compound Name: (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• PubChem CID: 135125789
• Molecular Formula: C24H26F2N4O3S
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.17
• IUPAC Name: (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• SMILES: CC#C[C@@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1
• InChI: InChI=1S/C24H26F2N4O3S/c1-6-7-15(2)33-21-13-28-20(12-29-21)19(26)11-16-8-9-18(25)17(10-16)24(5)14-34(31,32)23(3,4)22(27)30-24/h8-13,15H,14H2,1-5H3,(H2,27,30)/b19-11-/t15-,24+/m1/s1
• InChIKey: UULZRQYJOWPKGT-MHZFSLMJSA-N
• XLogP: 3.65
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125789) is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

What is the SMILES notation for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The canonical SMILES for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#C[C@@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1.

What is the InChIKey of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The InChIKey is UULZRQYJOWPKGT-MHZFSLMJSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-6-7-15(2)33-21-13-28-20(12-29-21)19(26)11-16-8-9-18(25)17(10-16)24(5)14-34(31,32)23(3,4)22(27)30-24/h8-13,15H,14H2,1-5H3,(H2,27,30)/b19-11-/t15-,24+/m1/s1.

What are the key properties of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 488.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2R)-pent-3-yn-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).