N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid

C60H70BBrF8N12O6 — CID 167543825

About N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid

N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid (PubChem CID 167543825) has the molecular formula C60H70BBrF8N12O6 and a molecular weight of 1298.00 g/mol. Its IUPAC name is N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid
• PubChem CID: 167543825
• Molecular Formula: C60H70BBrF8N12O6
• Molecular Weight: 1298.00 g/mol
• Exact Mass: 1296.47
• IUPAC Name: N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.OB(O)c1ccc(N2CCCCC2)nc1
• InChI: InChI=1S/C30H34F4N6O2.C20H21BrF4N4O2.C10H15BN2O2/c1-18-16-40(17-19(2)38(18)3)26-13-24(31)21(20-7-8-27(35-14-20)39-9-5-4-6-10-39)11-25(26)37-29(42)22-15-36-28(41)12-23(22)30(32,33)34;1-10-8-29(9-11(2)28(10)3)17-6-15(22)14(21)5-16(17)27-19(31)12-7-26-18(30)4-13(12)20(23,24)25;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,36,41)(H,37,42);4-7,10-11H,8-9H2,1-3H3,(H,26,30)(H,27,31);4-5,8,14-15H,1-3,6-7H2/t18-,19+;10-,11+
• InChIKey: BNORHRZLLQUGBM-IWLOVGFYSA-N
• XLogP: 9.19
• TPSA: 209.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.00
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid?

The IUPAC name of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid (CID 167543825) is N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid.

What is the SMILES notation for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid?

The canonical SMILES for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.OB(O)c1ccc(N2CCCCC2)nc1.

What is the InChIKey of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid?

The InChIKey is BNORHRZLLQUGBM-IWLOVGFYSA-N. The full InChI is InChI=1S/C30H34F4N6O2.C20H21BrF4N4O2.C10H15BN2O2/c1-18-16-40(17-19(2)38(18)3)26-13-24(31)21(20-7-8-27(35-14-20)39-9-5-4-6-10-39)11-25(26)37-29(42)22-15-36-28(41)12-23(22)30(32,33)34;1-10-8-29(9-11(2)28(10)3)17-6-15(22)14(21)5-16(17)27-19(31)12-7-26-18(30)4-13(12)20(23,24)25;14-11(15)9-4-5-10(12-8-9)13-6-2-1-3-7-13/h7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,36,41)(H,37,42);4-7,10-11H,8-9H2,1-3H3,(H,26,30)(H,27,31);4-5,8,14-15H,1-3,6-7H2/t18-,19+;10-,11+;.

What are the key properties of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid?

N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid has a molecular weight of 1298.00 g/mol, XLogP of 9.19, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-piperidin-1-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(6-piperidin-1-yl-3-pyridinyl)boronic acid is sourced from PubChem (CID 167543825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).