(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

C22H24F7N5O6S — CID 155831182

About (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831182) has the molecular formula C22H24F7N5O6S and a molecular weight of 619.52 g/mol. Its IUPAC name is (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831182
• Molecular Formula: C22H24F7N5O6S
• Molecular Weight: 619.52 g/mol
• Exact Mass: 619.13
• IUPAC Name: (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)CCN(Cc2cccnc2)[C@H]2CCN(c3ncc(F)cn3)CC[C@H]21
• InChI: InChI=1S/C18H22FN5O2S.2C2HF3O2/c19-15-11-21-18(22-12-15)23-6-3-16-17(4-7-23)27(25,26)9-8-24(16)13-14-2-1-5-20-10-14;2*3-2(4,5)1(6)7/h1-2,5,10-12,16-17H,3-4,6-9,13H2;2*(H,6,7)/t16-,17+;;/m0../s1
• InChIKey: QLQKQSYAMAVXED-UXHRTOHASA-N
• XLogP: 2.55
• TPSA: 153.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155831182) is (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)CCN(Cc2cccnc2)[C@H]2CCN(c3ncc(F)cn3)CC[C@H]21.

What is the InChIKey of (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QLQKQSYAMAVXED-UXHRTOHASA-N. The full InChI is InChI=1S/C18H22FN5O2S.2C2HF3O2/c19-15-11-21-18(22-12-15)23-6-3-16-17(4-7-23)27(25,26)9-8-24(16)13-14-2-1-5-20-10-14;2*3-2(4,5)1(6)7/h1-2,5,10-12,16-17H,3-4,6-9,13H2;2*(H,6,7)/t16-,17+;;/m0../s1.

What are the key properties of (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?

(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.52 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).