4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane

C23H27FN4O5S2 — CID 118897463

About 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane

4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane (PubChem CID 118897463) has the molecular formula C23H27FN4O5S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane.

Molecular Properties

• Compound Name: 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane
• PubChem CID: 118897463
• Molecular Formula: C23H27FN4O5S2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.14
• IUPAC Name: 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)N4CCS(O)(O)CC4)CC3)cc12
• InChI: InChI=1S/C23H27FN4O5S2/c1-33-22-3-2-17(24)14-19(22)18-4-7-25-23-20(18)15-21(26-23)16-5-8-27(9-6-16)35(31,32)28-10-12-34(29,30)13-11-28/h2-5,7,14-15,29-30H,6,8-13H2,1H3,(H,25,26)
• InChIKey: PMCKBTNMYQUJCK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane?

The IUPAC name of 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane (CID 118897463) is 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane.

What is the SMILES notation for 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane?

The canonical SMILES for 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)N4CCS(O)(O)CC4)CC3)cc12.

What is the InChIKey of 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane?

The InChIKey is PMCKBTNMYQUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S2/c1-33-22-3-2-17(24)14-19(22)18-4-7-25-23-20(18)15-21(26-23)16-5-8-27(9-6-16)35(31,32)28-10-12-34(29,30)13-11-28/h2-5,7,14-15,29-30H,6,8-13H2,1H3,(H,25,26).

What are the key properties of 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane?

4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane has a molecular weight of 522.62 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1,1-dihydroxy-1,4-thiazinane is sourced from PubChem (CID 118897463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).