3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide

C38H30BrClF3N8O4+ — CID 163993153

About 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide

3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide (PubChem CID 163993153) has the molecular formula C38H30BrClF3N8O4+ and a molecular weight of 835.06 g/mol. Its IUPAC name is 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide.

Molecular Properties

• Compound Name: 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide
• PubChem CID: 163993153
• Molecular Formula: C38H30BrClF3N8O4+
• Molecular Weight: 835.06 g/mol
• Exact Mass: 833.12
• IUPAC Name: 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide
• SMILES: COc1cc(C=O)c(Cc2cc(Br)cc(C(=O)Nc3ccc(-c4cc(C(F)(F)F)[nH][n+]4C)c(N)n3)c2)cc1-c1ccc(NC(=O)c2ccc(Cl)cc2)nc1N
• InChI: InChI=1S/C38H29BrClF3N8O4/c1-51-29(17-31(50-51)38(41,42)43)27-8-10-33(47-35(27)45)49-37(54)22-12-19(13-24(39)14-22)11-21-15-28(30(55-2)16-23(21)18-52)26-7-9-32(46-34(26)44)48-36(53)20-3-5-25(40)6-4-20/h3-10,12-18H,11H2,1-2H3,(H6,44,45,46,47,48,49,50,52,53,54)/p+1
• InChIKey: OXYQXULCQPXRRJ-UHFFFAOYSA-O
• XLogP: 7.48
• TPSA: 181.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide?

The IUPAC name of 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide (CID 163993153) is 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide.

What is the SMILES notation for 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide?

The canonical SMILES for 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide is COc1cc(C=O)c(Cc2cc(Br)cc(C(=O)Nc3ccc(-c4cc(C(F)(F)F)[nH][n+]4C)c(N)n3)c2)cc1-c1ccc(NC(=O)c2ccc(Cl)cc2)nc1N.

What is the InChIKey of 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide?

The InChIKey is OXYQXULCQPXRRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H29BrClF3N8O4/c1-51-29(17-31(50-51)38(41,42)43)27-8-10-33(47-35(27)45)49-37(54)22-12-19(13-24(39)14-22)11-21-15-28(30(55-2)16-23(21)18-52)26-7-9-32(46-34(26)44)48-36(53)20-3-5-25(40)6-4-20/h3-10,12-18H,11H2,1-2H3,(H6,44,45,46,47,48,49,50,52,53,54)/p+1.

What are the key properties of 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide?

3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide has a molecular weight of 835.06 g/mol, XLogP of 7.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-3-yl]-2-pyridinyl]-5-bromobenzamide is sourced from PubChem (CID 163993153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).