1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C23H24ClF3N6O2 — CID 122458535

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458535) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 122458535
• Molecular Formula: C23H24ClF3N6O2
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CC(=O)N1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)CC1
• InChI: InChI=1S/C23H24ClF3N6O2/c1-14-19-20(24)18(22(35)29-17-5-3-16(4-6-17)23(25,26)27)13-28-21(19)33(30-14)12-9-31-7-10-32(11-8-31)15(2)34/h3-6,13H,7-12H2,1-2H3,(H,29,35)
• InChIKey: BDFKBFSQGKMFCG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458535) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CC(=O)N1CCN(CCn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)CC1.

What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is BDFKBFSQGKMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c1-14-19-20(24)18(22(35)29-17-5-3-16(4-6-17)23(25,26)27)13-28-21(19)33(30-14)12-9-31-7-10-32(11-8-31)15(2)34/h3-6,13H,7-12H2,1-2H3,(H,29,35).

What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).