(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

C29H39N7O4S — CID 21351142

About (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (PubChem CID 21351142) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
• PubChem CID: 21351142
• Molecular Formula: C29H39N7O4S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.28
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1
• InChI: InChI=1S/C29H39N7O4S/c1-8-35(12-11-31-41(7,38)39)22-9-10-24(18(3)15-22)32-28-25(23(16-30)27-34-33-21(6)36(27)28)29(37)40-26-19(4)13-17(2)14-20(26)5/h9-10,15,17,19-20,26,31H,8,11-14H2,1-7H3/b32-28-
• InChIKey: VXNGYYNSMHPFGD-BLCKFSMSSA-N
• XLogP: 3.75
• TPSA: 142.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (CID 21351142) is (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?

The InChIKey is VXNGYYNSMHPFGD-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-8-35(12-11-31-41(7,38)39)22-9-10-24(18(3)15-22)32-28-25(23(16-30)27-34-33-21(6)36(27)28)29(37)40-26-19(4)13-17(2)14-20(26)5/h9-10,15,17,19-20,26,31H,8,11-14H2,1-7H3/b32-28-.

What are the key properties of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?

(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate has a molecular weight of 581.74 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is sourced from PubChem (CID 21351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).