5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid

C43H63BCl3N9O3 — CID 162258968

About 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid

5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid (PubChem CID 162258968) has the molecular formula C43H63BCl3N9O3 and a molecular weight of 871.21 g/mol. Its IUPAC name is 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid
• PubChem CID: 162258968
• Molecular Formula: C43H63BCl3N9O3
• Molecular Weight: 871.21 g/mol
• Exact Mass: 869.42
• IUPAC Name: 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid
• SMILES: CCNC(=O)c1cnc(N2C[C@H](CC)N(B(C)O)C[C@H]2C)c(Cl)c1.CCNC(=O)c1cnc(N2C[C@H](CC)N(C3CCN(Cc4ccc(Cl)cc4)CC3)C[C@H]2C)c(Cl)c1
• InChI: InChI=1S/C27H37Cl2N5O.C16H26BClN4O2/c1-4-23-18-33(26-25(29)14-21(15-31-26)27(35)30-5-2)19(3)16-34(23)24-10-12-32(13-11-24)17-20-6-8-22(28)9-7-20;1-5-13-10-21(11(3)9-22(13)17(4)24)15-14(18)7-12(8-20-15)16(23)19-6-2/h6-9,14-15,19,23-24H,4-5,10-13,16-18H2,1-3H3,(H,30,35);7-8,11,13,24H,5-6,9-10H2,1-4H3,(H,19,23)/t19-,23+;11-,13+/m11/s1
• InChIKey: ZYYZSLOKKQOIAU-LEJYMIDRSA-N
• XLogP: 6.98
• TPSA: 120.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.21
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid?

The IUPAC name of 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid (CID 162258968) is 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid.

What is the SMILES notation for 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid?

The canonical SMILES for 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid is CCNC(=O)c1cnc(N2C[C@H](CC)N(B(C)O)C[C@H]2C)c(Cl)c1.CCNC(=O)c1cnc(N2C[C@H](CC)N(C3CCN(Cc4ccc(Cl)cc4)CC3)C[C@H]2C)c(Cl)c1.

What is the InChIKey of 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid?

The InChIKey is ZYYZSLOKKQOIAU-LEJYMIDRSA-N. The full InChI is InChI=1S/C27H37Cl2N5O.C16H26BClN4O2/c1-4-23-18-33(26-25(29)14-21(15-31-26)27(35)30-5-2)19(3)16-34(23)24-10-12-32(13-11-24)17-20-6-8-22(28)9-7-20;1-5-13-10-21(11(3)9-22(13)17(4)24)15-14(18)7-12(8-20-15)16(23)19-6-2/h6-9,14-15,19,23-24H,4-5,10-13,16-18H2,1-3H3,(H,30,35);7-8,11,13,24H,5-6,9-10H2,1-4H3,(H,19,23)/t19-,23+;11-,13+/m11/s1.

What are the key properties of 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid?

5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid has a molecular weight of 871.21 g/mol, XLogP of 6.98, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(2R,5S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;[(2S,5R)-4-[3-chloro-5-(ethylcarbamoyl)-2-pyridinyl]-2-ethyl-5-methylpiperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 162258968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).