N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

C27H22FN7O3S — CID 137109339

About N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137109339) has the molecular formula C27H22FN7O3S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 137109339
• Molecular Formula: C27H22FN7O3S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C27H22FN7O3S/c1-38-19-11-17(13-29-14-19)21-6-7-23-25(31-21)26(35-34-23)27-32-22-5-3-4-20(24(22)33-27)16-8-15(9-18(28)10-16)12-30-39(2,36)37/h3-11,13-14,30H,12H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: PMWLKSAEAOCOGT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 137109339) is N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3n2)c1.

What is the InChIKey of N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is PMWLKSAEAOCOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O3S/c1-38-19-11-17(13-29-14-19)21-6-7-23-25(31-21)26(35-34-23)27-32-22-5-3-4-20(24(22)33-27)16-8-15(9-18(28)10-16)12-30-39(2,36)37/h3-11,13-14,30H,12H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?

N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 543.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137109339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).