N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

C26H22F2N8O2S — CID 137255104

About N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 137255104) has the molecular formula C26H22F2N8O2S and a molecular weight of 548.58 g/mol. Its IUPAC name is N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• PubChem CID: 137255104
• Molecular Formula: C26H22F2N8O2S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.16
• IUPAC Name: N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• SMILES: C=N/C=N/C=C(\C)c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)nccc4[nH]3)n[nH]c2cc1F
• InChI: InChI=1S/C26H22F2N8O2S/c1-14(11-30-13-29-2)18-9-19-22(10-20(18)28)35-36-24(19)26-33-21-4-5-31-23(25(21)34-26)16-6-15(7-17(27)8-16)12-32-39(3,37)38/h4-11,13,32H,2,12H2,1,3H3,(H,33,34)(H,35,36)/b14-11+,30-13+
• InChIKey: QNQQBEPSQOTESC-ZBNICMMLSA-N
• XLogP: 4.59
• TPSA: 141.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The IUPAC name of N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (CID 137255104) is N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

What is the SMILES notation for N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The canonical SMILES for N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N/C=C(\C)c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)nccc4[nH]3)n[nH]c2cc1F.

What is the InChIKey of N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The InChIKey is QNQQBEPSQOTESC-ZBNICMMLSA-N. The full InChI is InChI=1S/C26H22F2N8O2S/c1-14(11-30-13-29-2)18-9-19-22(10-20(18)28)35-36-24(19)26-33-21-4-5-31-23(25(21)34-26)16-6-15(7-17(27)8-16)12-32-39(3,37)38/h4-11,13,32H,2,12H2,1,3H3,(H,33,34)(H,35,36)/b14-11+,30-13+.

What are the key properties of N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 548.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-2-[6-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 137255104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).