N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C26H26F4N6O3 — CID 138542589

About N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542589) has the molecular formula C26H26F4N6O3 and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138542589
• Molecular Formula: C26H26F4N6O3
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC(=O)Nc1ccc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)C(C)C3)cc2F)cn1
• InChI: InChI=1S/C26H26F4N6O3/c1-14-13-36(7-6-35(14)3)22-10-20(27)17(16-4-5-23(31-11-16)33-15(2)37)8-21(22)34-25(39)18-12-32-24(38)9-19(18)26(28,29)30/h4-5,8-12,14H,6-7,13H2,1-3H3,(H,32,38)(H,34,39)(H,31,33,37)
• InChIKey: NDKIFOKHSANPHA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542589) is N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(=O)Nc1ccc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3CCN(C)C(C)C3)cc2F)cn1.

What is the InChIKey of N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is NDKIFOKHSANPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O3/c1-14-13-36(7-6-35(14)3)22-10-20(27)17(16-4-5-23(31-11-16)33-15(2)37)8-21(22)34-25(39)18-12-32-24(38)9-19(18)26(28,29)30/h4-5,8-12,14H,6-7,13H2,1-3H3,(H,32,38)(H,34,39)(H,31,33,37).

What are the key properties of N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).