1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C23H27FN6O4S2 — CID 121249884

About 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 121249884) has the molecular formula C23H27FN6O4S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 121249884
• Molecular Formula: C23H27FN6O4S2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• SMILES: Cn1cc(-c2nc3nccc(-c4ccc(CNS(=O)(=O)CC5CCCS(O)(O)C5)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C23H27FN6O4S2/c1-30-12-18(10-26-30)22-28-21-19(6-7-25-23(21)29-22)16-4-5-17(20(24)9-16)11-27-36(33,34)14-15-3-2-8-35(31,32)13-15/h4-7,9-10,12,15,27,31-32H,2-3,8,11,13-14H2,1H3,(H,25,28,29)
• InChIKey: OSXCGSPZYYHWLC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 146.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 121249884) is 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is Cn1cc(-c2nc3nccc(-c4ccc(CNS(=O)(=O)CC5CCCS(O)(O)C5)c(F)c4)c3[nH]2)cn1.

What is the InChIKey of 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is OSXCGSPZYYHWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4S2/c1-30-12-18(10-26-30)22-28-21-19(6-7-25-23(21)29-22)16-4-5-17(20(24)9-16)11-27-36(33,34)14-15-3-2-8-35(31,32)13-15/h4-7,9-10,12,15,27,31-32H,2-3,8,11,13-14H2,1H3,(H,25,28,29).

What are the key properties of 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 534.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dihydroxythian-3-yl)-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 121249884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).