2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide

C53H51Cl2N9O5 — CID 159100616

About 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide

2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide (PubChem CID 159100616) has the molecular formula C53H51Cl2N9O5 and a molecular weight of 964.95 g/mol. Its IUPAC name is 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 159100616
• Molecular Formula: C53H51Cl2N9O5
• Molecular Weight: 964.95 g/mol
• Exact Mass: 963.34
• IUPAC Name: 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide
• SMILES: CC(C(=O)O)c1ccc(NC(=O)c2ccccc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(NC(=O)c3ccccc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C27H25ClN4O2.C15H14N2O3.C11H12ClN3/c1-18-15-24(32(31-18)23-10-6-9-22(28)16-23)12-13-25(33)19(2)21-11-14-26(29-17-21)30-27(34)20-7-4-3-5-8-20;1-10(15(19)20)12-7-8-13(16-9-12)17-14(18)11-5-3-2-4-6-11;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10/h3-11,14-17,19H,12-13H2,1-2H3,(H,29,30,34);2-10H,1H3,(H,19,20)(H,16,17,18);2-6H,7,13H2,1H3
• InChIKey: KDFOQFIUBOZFFV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 200.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.95
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide (CID 159100616) is 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide is CC(C(=O)O)c1ccc(NC(=O)c2ccccc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(NC(=O)c3ccccc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide?

The InChIKey is KDFOQFIUBOZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2.C15H14N2O3.C11H12ClN3/c1-18-15-24(32(31-18)23-10-6-9-22(28)16-23)12-13-25(33)19(2)21-11-14-26(29-17-21)30-27(34)20-7-4-3-5-8-20;1-10(15(19)20)12-7-8-13(16-9-12)17-14(18)11-5-3-2-4-6-11;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10/h3-11,14-17,19H,12-13H2,1-2H3,(H,29,30,34);2-10H,1H3,(H,19,20)(H,16,17,18);2-6H,7,13H2,1H3.

What are the key properties of 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide?

2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide has a molecular weight of 964.95 g/mol, XLogP of 10.60, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzamido-3-pyridinyl)propanoic acid;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 159100616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).