N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid

C93H109BBrF12N23O15 — CID 167544307

About N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid (PubChem CID 167544307) has the molecular formula C93H109BBrF12N23O15 and a molecular weight of 2107.73 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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
• PubChem CID: 167544307
• Molecular Formula: C93H109BBrF12N23O15
• Molecular Weight: 2107.73 g/mol
• Exact Mass: 2105.76
• 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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)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.O=C(O)CCC(=O)O.OB(O)c1cnc(N2CCCCC2)nc1
• InChI: InChI=1S/C32H36F4N8O5.C28H32F4N8O2.C20H21BrF4N4O2.C9H14BN3O2.C4H6O4/c1-18-16-44(17-19(2)41(18)3)26-12-24(33)21(10-25(26)40-30(49)22-15-37-27(45)11-23(22)32(34,35)36)20-13-38-31(39-14-20)43-8-6-42(7-9-43)28(46)4-5-29(47)48;1-16-14-40(15-17(2)38(16)3)24-10-22(29)19(18-11-35-27(36-12-18)39-6-4-33-5-7-39)8-23(24)37-26(42)20-13-34-25(41)9-21(20)28(30,31)32;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;14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13;5-3(6)1-2-4(7)8/h10-15,18-19H,4-9,16-17H2,1-3H3,(H,37,45)(H,40,49)(H,47,48);8-13,16-17,33H,4-7,14-15H2,1-3H3,(H,34,41)(H,37,42);4-7,10-11H,8-9H2,1-3H3,(H,26,30)(H,27,31);6-7,14-15H,1-5H2;1-2H2,(H,5,6)(H,7,8)/t18-,19+;16-,17+;10-,11+
• InChIKey: BPARLIBPBJWFCG-YWWDWOJMSA-N
• XLogP: 9.62
• TPSA: 477.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.73
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid (CID 167544307) is N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)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.O=C(O)CCC(=O)O.OB(O)c1cnc(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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid?

The InChIKey is BPARLIBPBJWFCG-YWWDWOJMSA-N. The full InChI is InChI=1S/C32H36F4N8O5.C28H32F4N8O2.C20H21BrF4N4O2.C9H14BN3O2.C4H6O4/c1-18-16-44(17-19(2)41(18)3)26-12-24(33)21(10-25(26)40-30(49)22-15-37-27(45)11-23(22)32(34,35)36)20-13-38-31(39-14-20)43-8-6-42(7-9-43)28(46)4-5-29(47)48;1-16-14-40(15-17(2)38(16)3)24-10-22(29)19(18-11-35-27(36-12-18)39-6-4-33-5-7-39)8-23(24)37-26(42)20-13-34-25(41)9-21(20)28(30,31)32;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;14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13;5-3(6)1-2-4(7)8/h10-15,18-19H,4-9,16-17H2,1-3H3,(H,37,45)(H,40,49)(H,47,48);8-13,16-17,33H,4-7,14-15H2,1-3H3,(H,34,41)(H,37,42);4-7,10-11H,8-9H2,1-3H3,(H,26,30)(H,27,31);6-7,14-15H,1-5H2;1-2H2,(H,5,6)(H,7,8)/t18-,19+;16-,17+;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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid has a molecular weight of 2107.73 g/mol, XLogP of 9.62, 21 rotatable bonds, 12 hydrogen bond donors, and 28 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;butanedioic acid;4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid;N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 167544307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).