2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

C55H42ClF6N13O2S2 — CID 158642666

About 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine

2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (PubChem CID 158642666) has the molecular formula C55H42ClF6N13O2S2 and a molecular weight of 1130.60 g/mol. Its IUPAC name is 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

• Compound Name: 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
• PubChem CID: 158642666
• Molecular Formula: C55H42ClF6N13O2S2
• Molecular Weight: 1130.60 g/mol
• Exact Mass: 1129.26
• IUPAC Name: 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
• SMILES: C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]34CN(c5ncc(F)cn5)C[C@@H]3CSC(N)=N4)c2)cn1.O=C(CC1=N[C@]2(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@@H]2CS1)c1ccccc1
• InChI: InChI=1S/C30H22ClF3N6OS.C25H20F3N7OS/c31-27-14-35-25(13-36-27)24(34)9-18-6-7-23(33)22(8-18)30-17-40(29-37-11-21(32)12-38-29)15-20(30)16-42-28(39-30)10-26(41)19-4-2-1-3-5-19;1-2-5-36-22-11-30-21(10-31-22)20(28)7-15-3-4-19(27)18(6-15)25-14-35(24-32-8-17(26)9-33-24)12-16(25)13-37-23(29)34-25/h1-9,11-14,20H,10,15-17H2;1,3-4,6-11,16H,5,12-14H2,(H2,29,34)/b24-9-;20-7-/t20-,30-;16-,25-/m11/s1
• InChIKey: IAOUQDXFDAGLFV-ADJYNVTNSA-N
• XLogP: 9.83
• TPSA: 186.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.60
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?

The IUPAC name of 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine (CID 158642666) is 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine.

What is the SMILES notation for 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?

The canonical SMILES for 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]34CN(c5ncc(F)cn5)C[C@@H]3CSC(N)=N4)c2)cn1.O=C(CC1=N[C@]2(c3cc(/C=C(\F)c4cnc(Cl)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@@H]2CS1)c1ccccc1.

What is the InChIKey of 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?

The InChIKey is IAOUQDXFDAGLFV-ADJYNVTNSA-N. The full InChI is InChI=1S/C30H22ClF3N6OS.C25H20F3N7OS/c31-27-14-35-25(13-36-27)24(34)9-18-6-7-23(33)22(8-18)30-17-40(29-37-11-21(32)12-38-29)15-20(30)16-42-28(39-30)10-26(41)19-4-2-1-3-5-19;1-2-5-36-22-11-30-21(10-31-22)20(28)7-15-3-4-19(27)18(6-15)25-14-35(24-32-8-17(26)9-33-24)12-16(25)13-37-23(29)34-25/h1-9,11-14,20H,10,15-17H2;1,3-4,6-11,16H,5,12-14H2,(H2,29,34)/b24-9-;20-7-/t20-,30-;16-,25-/m11/s1.

What are the key properties of 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine?

2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 1130.60 g/mol, XLogP of 9.83, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 158642666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).