N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C26H26FN9O3S — CID 137281358

About N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137281358) has the molecular formula C26H26FN9O3S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 137281358
• Molecular Formula: C26H26FN9O3S
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• SMILES: C=NN(C)/C=C(\CCO)c1ccc2[nH]nc(-c3nc4nccc(-c5cc(F)cc(CNS(C)(=O)=O)c5)c4[nH]3)c2n1
• InChI: InChI=1S/C26H26FN9O3S/c1-28-36(2)14-16(7-9-37)20-4-5-21-23(31-20)24(35-34-21)26-32-22-19(6-8-29-25(22)33-26)17-10-15(11-18(27)12-17)13-30-40(3,38)39/h4-6,8,10-12,14,30,37H,1,7,9,13H2,2-3H3,(H,34,35)(H,29,32,33)/b16-14+
• InChIKey: CVWSMOFEACQNFH-JQIJEIRASA-N
• XLogP: 3.02
• TPSA: 165.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 137281358) is N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is C=NN(C)/C=C(\CCO)c1ccc2[nH]nc(-c3nc4nccc(-c5cc(F)cc(CNS(C)(=O)=O)c5)c4[nH]3)c2n1.

What is the InChIKey of N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is CVWSMOFEACQNFH-JQIJEIRASA-N. The full InChI is InChI=1S/C26H26FN9O3S/c1-28-36(2)14-16(7-9-37)20-4-5-21-23(31-20)24(35-34-21)26-32-22-19(6-8-29-25(22)33-26)17-10-15(11-18(27)12-17)13-30-40(3,38)39/h4-6,8,10-12,14,30,37H,1,7,9,13H2,2-3H3,(H,34,35)(H,29,32,33)/b16-14+.

What are the key properties of N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 563.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[5-[(E)-4-hydroxy-1-[methyl-(methylideneamino)amino]but-1-en-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137281358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).