5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

C42H35Cl3F6N12O6 — CID 160686497

About 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 160686497) has the molecular formula C42H35Cl3F6N12O6 and a molecular weight of 1024.17 g/mol. Its IUPAC name is 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• PubChem CID: 160686497
• Molecular Formula: C42H35Cl3F6N12O6
• Molecular Weight: 1024.17 g/mol
• Exact Mass: 1022.18
• IUPAC Name: 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c(Cl)n(C)c1C(=O)Nc1ccc(F)c(Cl)c1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H17Cl2F3N6O3.C21H18ClF3N6O3/c1-9-14(16(33)19(35)29-20(7-21(25,26)8-20)13-6-27-31-30-13)17(23)32(2)15(9)18(34)28-10-3-4-12(24)11(22)5-10;1-10-12(7-31(2)16(10)18(33)27-11-3-4-14(23)13(22)5-11)17(32)19(34)28-20(8-21(24,25)9-20)15-6-26-30-29-15/h3-6H,7-8H2,1-2H3,(H,28,34)(H,29,35)(H,27,30,31);3-7H,8-9H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30)
• InChIKey: ROVHBUCDHTWUTP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 243.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.17
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The IUPAC name of 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (CID 160686497) is 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The canonical SMILES for 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c(Cl)n(C)c1C(=O)Nc1ccc(F)c(Cl)c1.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The InChIKey is ROVHBUCDHTWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O3.C21H18ClF3N6O3/c1-9-14(16(33)19(35)29-20(7-21(25,26)8-20)13-6-27-31-30-13)17(23)32(2)15(9)18(34)28-10-3-4-12(24)11(22)5-10;1-10-12(7-31(2)16(10)18(33)27-11-3-4-14(23)13(22)5-11)17(32)19(34)28-20(8-21(24,25)9-20)15-6-26-30-29-15/h3-6H,7-8H2,1-2H3,(H,28,34)(H,29,35)(H,27,30,31);3-7H,8-9H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30).

What are the key properties of 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 1024.17 g/mol, XLogP of 6.89, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 160686497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).