N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H37F3N4O3 — CID 44526914

About N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526914) has the molecular formula C27H37F3N4O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526914
• Molecular Formula: C27H37F3N4O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.28
• IUPAC Name: N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)CNC(=O)c1cncc(-c2cccc(CN(C)C3CCN(C)CC3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H36N4O.C2HF3O2/c1-5-19(2)15-27-25(30)23-14-22(16-26-17-23)21-8-6-7-20(13-21)18-29(4)24-9-11-28(3)12-10-24;3-2(4,5)1(6)7/h6-8,13-14,16-17,19,24H,5,9-12,15,18H2,1-4H3,(H,27,30);(H,6,7)/t19-;/m0./s1
• InChIKey: ZOSPFOWUNBXUML-FYZYNONXSA-N
• XLogP: 4.68
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526914) is N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2cccc(CN(C)C3CCN(C)CC3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZOSPFOWUNBXUML-FYZYNONXSA-N. The full InChI is InChI=1S/C25H36N4O.C2HF3O2/c1-5-19(2)15-27-25(30)23-14-22(16-26-17-23)21-8-6-7-20(13-21)18-29(4)24-9-11-28(3)12-10-24;3-2(4,5)1(6)7/h6-8,13-14,16-17,19,24H,5,9-12,15,18H2,1-4H3,(H,27,30);(H,6,7)/t19-;/m0./s1.

What are the key properties of N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).