6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C₃₉H₄₅F₃N₈O₂ — CID 66586859

About 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66586859) has the molecular formula C₃₉H₄₅F₃N₈O₂ and a molecular weight of 714.84 g/mol. Its IUPAC name is 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 66586859
• Molecular Formula: C₃₉H₄₅F₃N₈O₂
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.36
• IUPAC Name: 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
• SMILES: CN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
• InChI: InChI=1S/C39H45F3N8O2/c1-48(21-22-49-19-15-43-16-20-49)27-31-9-6-10-35(46-31)38(52)47-34-12-11-32(50-17-3-2-4-18-50)25-33(34)36-24-29(13-14-44-36)37(51)45-26-28-7-5-8-30(23-28)39(40,41)42/h5-14,23-25,43H,2-4,15-22,26-27H2,1H3,(H,45,51)(H,47,52)
• InChIKey: OIEHBVKJIYVQRY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66586859) is 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.

What is the InChIKey of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The InChIKey is OIEHBVKJIYVQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O2/c1-48(21-22-49-19-15-43-16-20-49)27-31-9-6-10-35(46-31)38(52)47-34-12-11-32(50-17-3-2-4-18-50)25-33(34)36-24-29(13-14-44-36)37(51)45-26-28-7-5-8-30(23-28)39(40,41)42/h5-14,23-25,43H,2-4,15-22,26-27H2,1H3,(H,45,51)(H,47,52).

What are the key properties of 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 714.84 g/mol, XLogP of 5.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66586859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66586859 — identifiers, structure, computed properties (public domain)

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