N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide

C28H29ClN6O2 — CID 69382775

About N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide

N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide (PubChem CID 69382775) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide
• PubChem CID: 69382775
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide
• SMILES: COc1ccccc1N1CCN(CC2=CC(c3ccc(Cl)cc3)=NC2(C)NC(=O)c2cnccn2)CC1
• InChI: InChI=1S/C28H29ClN6O2/c1-28(33-27(36)24-18-30-11-12-31-24)21(17-23(32-28)20-7-9-22(29)10-8-20)19-34-13-15-35(16-14-34)25-5-3-4-6-26(25)37-2/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,36)
• InChIKey: HUGPXDSQYDXZBT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide (CID 69382775) is N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide is COc1ccccc1N1CCN(CC2=CC(c3ccc(Cl)cc3)=NC2(C)NC(=O)c2cnccn2)CC1.

What is the InChIKey of N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide?

The InChIKey is HUGPXDSQYDXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-28(33-27(36)24-18-30-11-12-31-24)21(17-23(32-28)20-7-9-22(29)10-8-20)19-34-13-15-35(16-14-34)25-5-3-4-6-26(25)37-2/h3-12,17-18H,13-16,19H2,1-2H3,(H,33,36).

What are the key properties of N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide?

N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-methylpyrrol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 69382775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).