2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate

C29H33FN7O3S- — CID 20817241

About 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate

2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate (PubChem CID 20817241) has the molecular formula C29H33FN7O3S- and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate.

Molecular Properties

• Compound Name: 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate
• PubChem CID: 20817241
• Molecular Formula: C29H33FN7O3S-
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5[O-])c(F)c4)c4c(N)nccc43)CC2)CC1
• InChI: InChI=1S/C29H34FN7O3S/c1-35-14-16-36(17-15-35)20-7-9-21(10-8-20)37-24-12-13-32-29(31)27(24)28(33-37)19-6-11-23(22(30)18-19)34-41(39,40)26-5-3-2-4-25(26)38/h2-6,11-13,18,20-21,34,38H,7-10,14-17H2,1H3,(H2,31,32)/p-1
• InChIKey: AMLUEUJIQGFYEO-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate?

The IUPAC name of 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate (CID 20817241) is 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate.

What is the SMILES notation for 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate?

The canonical SMILES for 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5[O-])c(F)c4)c4c(N)nccc43)CC2)CC1.

What is the InChIKey of 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate?

The InChIKey is AMLUEUJIQGFYEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34FN7O3S/c1-35-14-16-36(17-15-35)20-7-9-21(10-8-20)37-24-12-13-32-29(31)27(24)28(33-37)19-6-11-23(22(30)18-19)34-41(39,40)26-5-3-2-4-25(26)38/h2-6,11-13,18,20-21,34,38H,7-10,14-17H2,1H3,(H2,31,32)/p-1.

What are the key properties of 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate?

2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate has a molecular weight of 578.69 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate is sourced from PubChem (CID 20817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).