3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide

C21H17Cl2F3N6O3 — CID 154685551

About 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide

3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 154685551) has the molecular formula C21H17Cl2F3N6O3 and a molecular weight of 529.31 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 154685551
• Molecular Formula: C21H17Cl2F3N6O3
• Molecular Weight: 529.31 g/mol
• Exact Mass: 528.07
• IUPAC Name: 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(C2(NC(=O)C(=O)c3cn(C)c(C(=O)Nc4ccc(F)c(Cl)c4)c3Cl)CC(F)(F)C2)nn1
• InChI: InChI=1S/C21H17Cl2F3N6O3/c1-31-6-11(15(23)16(31)18(34)27-10-3-4-13(24)12(22)5-10)17(33)19(35)28-20(8-21(25,26)9-20)14-7-32(2)30-29-14/h3-7H,8-9H2,1-2H3,(H,27,34)(H,28,35)
• InChIKey: CPCFSRATSJKRTA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.31
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (CID 154685551) is 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C2(NC(=O)C(=O)c3cn(C)c(C(=O)Nc4ccc(F)c(Cl)c4)c3Cl)CC(F)(F)C2)nn1.

What is the InChIKey of 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?

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

What are the key properties of 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?

3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 529.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 154685551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).