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

C38H29BrClF3N8O4 — CID 123194671

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

3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide (PubChem CID 123194671) has the molecular formula C38H29BrClF3N8O4 and a molecular weight of 834.05 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide
• PubChem CID: 123194671
• Molecular Formula: C38H29BrClF3N8O4
• Molecular Weight: 834.05 g/mol
• Exact Mass: 832.11
• IUPAC Name: 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide
• SMILES: COc1cc(C=O)c(Cc2cc(Br)cc(C(=O)Nc3ccc(-c4cc(C(F)(F)F)nn4C)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,(H3,44,46,48,53)(H3,45,47,49,54)
• InChIKey: UCKAPAQNYGGWKZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 180.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide (CID 123194671) is 3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide is COc1cc(C=O)c(Cc2cc(Br)cc(C(=O)Nc3ccc(-c4cc(C(F)(F)F)nn4C)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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide?

The InChIKey is UCKAPAQNYGGWKZ-UHFFFAOYSA-N. 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,(H3,44,46,48,53)(H3,45,47,49,54).

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide?

3-[[5-[2-amino-6-[(4-chlorobenzoyl)amino]-3-pyridinyl]-2-formyl-4-methoxyphenyl]methyl]-N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide has a molecular weight of 834.05 g/mol, XLogP of 8.06, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-5-bromobenzamide is sourced from PubChem (CID 123194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).