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

C22H20ClF3N6O3 — CID 154685530

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

N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 154685530) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• PubChem CID: 154685530
• Molecular Formula: C22H20ClF3N6O3
• Molecular Weight: 508.89 g/mol
• Exact Mass: 508.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CCC(F)(F)C2)cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H20ClF3N6O3/c1-11-13(9-32(2)17(11)19(34)28-12-3-4-15(24)14(23)7-12)18(33)20(35)29-21(16-8-27-31-30-16)5-6-22(25,26)10-21/h3-4,7-9H,5-6,10H2,1-2H3,(H,28,34)(H,29,35)(H,27,30,31)
• InChIKey: CKRNSRCENNASTI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (CID 154685530) is N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

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

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

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

The InChIKey is CKRNSRCENNASTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-11-13(9-32(2)17(11)19(34)28-12-3-4-15(24)14(23)7-12)18(33)20(35)29-21(16-8-27-31-30-16)5-6-22(25,26)10-21/h3-4,7-9H,5-6,10H2,1-2H3,(H,28,34)(H,29,35)(H,27,30,31).

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

N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 508.89 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 154685530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).