4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C34H39N7O4S — CID 172616514

About 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 172616514) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 172616514
• Molecular Formula: C34H39N7O4S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.28
• IUPAC Name: 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(C(=O)NCCN3CCCCC3)cc2)n1
• InChI: InChI=1S/C34H39N7O4S/c1-40-20-15-31(39-40)25-46(44,45)32-14-13-30(34(43)35-16-5-6-27-23-37-38-24-27)22-29(32)12-9-26-7-10-28(11-8-26)33(42)36-17-21-41-18-3-2-4-19-41/h7-8,10-11,13-15,20,22-24H,2-6,16-19,21,25H2,1H3,(H,35,43)(H,36,42)(H,37,38)
• InChIKey: PAFGQFBDOXADPV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 142.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 172616514) is 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(C(=O)NCCN3CCCCC3)cc2)n1.

What is the InChIKey of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is PAFGQFBDOXADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4S/c1-40-20-15-31(39-40)25-46(44,45)32-14-13-30(34(43)35-16-5-6-27-23-37-38-24-27)22-29(32)12-9-26-7-10-28(11-8-26)33(42)36-17-21-41-18-3-2-4-19-41/h7-8,10-11,13-15,20,22-24H,2-6,16-19,21,25H2,1H3,(H,35,43)(H,36,42)(H,37,38).

What are the key properties of 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 641.80 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-methylpyrazol-3-yl)methylsulfonyl]-3-[2-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 172616514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).