2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

C32H34ClN5O3 — CID 66914942

About 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (PubChem CID 66914942) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• PubChem CID: 66914942
• Molecular Formula: C32H34ClN5O3
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• SMILES: COCCn1ccc(-c2ccc(Cl)cc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3nccc(C)c3C)CC2)cc1
• InChI: InChI=1S/C32H34ClN5O3/c1-22-12-14-34-31(23(22)2)38-18-16-36(17-19-38)27-10-8-26(9-11-27)35-32(40)30(39)29-28(13-15-37(29)20-21-41-3)24-4-6-25(33)7-5-24/h4-15H,16-21H2,1-3H3,(H,35,40)
• InChIKey: UMFHTPFKOSFKHD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (CID 66914942) is 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is COCCn1ccc(-c2ccc(Cl)cc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3nccc(C)c3C)CC2)cc1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The InChIKey is UMFHTPFKOSFKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-22-12-14-34-31(23(22)2)38-18-16-36(17-19-38)27-10-8-26(9-11-27)35-32(40)30(39)29-28(13-15-37(29)20-21-41-3)24-4-6-25(33)7-5-24/h4-15H,16-21H2,1-3H3,(H,35,40).

What are the key properties of 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 572.11 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(3,4-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 66914942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).