6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C₄₃H₅₃F₃N₈O₂ — CID 66586855

About 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66586855) has the molecular formula C₄₃H₅₃F₃N₈O₂ and a molecular weight of 770.95 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 66586855
• Molecular Formula: C₄₃H₅₃F₃N₈O₂
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.42
• IUPAC Name: 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
• SMILES: CN(CCN1CCN(C(C)(C)C)CC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
• InChI: InChI=1S/C43H53F3N8O2/c1-42(2,3)54-24-22-52(23-25-54)21-20-51(4)30-34-12-9-13-38(49-34)41(56)50-37-15-14-35(53-18-6-5-7-19-53)28-36(37)39-27-32(16-17-47-39)40(55)48-29-31-10-8-11-33(26-31)43(44,45)46/h8-17,26-28H,5-7,18-25,29-30H2,1-4H3,(H,48,55)(H,50,56)
• InChIKey: WNOJTTSRSXPJDV-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66586855) is 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]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-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CN(CCN1CCN(C(C)(C)C)CC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.

What is the InChIKey of 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

The InChIKey is WNOJTTSRSXPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N8O2/c1-42(2,3)54-24-22-52(23-25-54)21-20-51(4)30-34-12-9-13-38(49-34)41(56)50-37-15-14-35(53-18-6-5-7-19-53)28-36(37)39-27-32(16-17-47-39)40(55)48-29-31-10-8-11-33(26-31)43(44,45)46/h8-17,26-28H,5-7,18-25,29-30H2,1-4H3,(H,48,55)(H,50,56).

What are the key properties of 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?

6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 770.95 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-tert-butylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66586855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66586855 — identifiers, structure, computed properties (public domain)

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