2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

C25H28F3N5O4 — CID 87362499

About 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate

2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87362499) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 87362499
• Molecular Formula: C25H28F3N5O4
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate
• SMILES: CN(Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1)C(=O)C1CCC[NH+](C)C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H27N5O2.C2HF3O2/c1-26-12-4-6-18(14-26)23(30)27(2)13-16-8-10-19(11-9-16)28-15-17-5-3-7-20(22(24)29)21(17)25-28;3-2(4,5)1(6)7/h3,5,7-11,15,18H,4,6,12-14H2,1-2H3,(H2,24,29);(H,6,7)
• InChIKey: BYOJBJODSDEONI-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate (CID 87362499) is 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is CN(Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1)C(=O)C1CCC[NH+](C)C1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is BYOJBJODSDEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-26-12-4-6-18(14-26)23(30)27(2)13-16-8-10-19(11-9-16)28-15-17-5-3-7-20(22(24)29)21(17)25-28;3-2(4,5)1(6)7/h3,5,7-11,15,18H,4,6,12-14H2,1-2H3,(H2,24,29);(H,6,7).

What are the key properties of 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate?

2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 519.52 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[methyl-(1-methylpiperidin-1-ium-3-carbonyl)amino]methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87362499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).