N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide

C25H26ClF3N4O4 — CID 134285160

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide (PubChem CID 134285160) has the molecular formula C25H26ClF3N4O4 and a molecular weight of 538.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide
• PubChem CID: 134285160
• Molecular Formula: C25H26ClF3N4O4
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3(C)C)CC(F)(F)C1
• InChI: InChI=1S/C25H26ClF3N4O4/c1-12-17(19(34)21(36)32-24(22(37)30-4)10-25(28,29)11-24)16-7-8-23(2,3)33(16)18(12)20(35)31-13-5-6-15(27)14(26)9-13/h5-6,9H,7-8,10-11H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)
• InChIKey: HVMQPFOBAPVDSM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide (CID 134285160) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3(C)C)CC(F)(F)C1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide?

The InChIKey is HVMQPFOBAPVDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4/c1-12-17(19(34)21(36)32-24(22(37)30-4)10-25(28,29)11-24)16-7-8-23(2,3)33(16)18(12)20(35)31-13-5-6-15(27)14(26)9-13/h5-6,9H,7-8,10-11H2,1-4H3,(H,30,37)(H,31,35)(H,32,36).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide has a molecular weight of 538.95 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5,5-trimethyl-6,7-dihydropyrrolizine-3-carboxamide is sourced from PubChem (CID 134285160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).