2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C₄₁H₄₈F₃N₇O₂ — CID 66586841

About 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586841) has the molecular formula C₄₁H₄₈F₃N₇O₂ and a molecular weight of 727.88 g/mol. Its IUPAC name is 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 66586841
• Molecular Formula: C₄₁H₄₈F₃N₇O₂
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.38
• IUPAC Name: 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
• InChI: InChI=1S/C41H48F3N7O2/c1-48-18-21-50(22-19-48)23-20-49(2)29-31-9-6-10-32(24-31)40(53)47-37-13-12-35(51-16-4-3-5-17-51)27-36(37)38-26-33(14-15-45-38)39(52)46-28-30-8-7-11-34(25-30)41(42,43)44/h6-15,24-27H,3-5,16-23,28-29H2,1-2H3,(H,46,52)(H,47,53)
• InChIKey: ZCEZYNLHZRCNEM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586841) is 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CN1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.

What is the InChIKey of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is ZCEZYNLHZRCNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O2/c1-48-18-21-50(22-19-48)23-20-49(2)29-31-9-6-10-32(24-31)40(53)47-37-13-12-35(51-16-4-3-5-17-51)27-36(37)38-26-33(14-15-45-38)39(52)46-28-30-8-7-11-34(25-30)41(42,43)44/h6-15,24-27H,3-5,16-23,28-29H2,1-2H3,(H,46,52)(H,47,53).

What are the key properties of 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 727.88 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66586841 — identifiers, structure, computed properties (public domain)

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