N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C25H23ClF4N4O4 — CID 134285190

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285190) has the molecular formula C25H23ClF4N4O4 and a molecular weight of 554.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285190
• Molecular Formula: C25H23ClF4N4O4
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(=O)N3CC(F)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C25H23ClF4N4O4/c1-12-18(17-3-2-6-34(17)19(12)21(36)31-14-4-5-16(28)15(26)7-14)20(35)22(37)32-24(10-25(29,30)11-24)23(38)33-8-13(27)9-33/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,31,36)(H,32,37)
• InChIKey: XBSJKNUYDORBDL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285190) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(=O)N3CC(F)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is XBSJKNUYDORBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N4O4/c1-12-18(17-3-2-6-34(17)19(12)21(36)31-14-4-5-16(28)15(26)7-14)20(35)22(37)32-24(10-25(29,30)11-24)23(38)33-8-13(27)9-33/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,31,36)(H,32,37).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 554.93 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 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-(3-fluoroazetidine-1-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).