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

C26H26ClF3N4O5 — CID 134302824

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302824) has the molecular formula C26H26ClF3N4O5 and a molecular weight of 566.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134302824
• Molecular Formula: C26H26ClF3N4O5
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(=O)N3CCOCC3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C26H26ClF3N4O5/c1-14-19(18-3-2-6-34(18)20(14)22(36)31-15-4-5-17(28)16(27)11-15)21(35)23(37)32-25(12-26(29,30)13-25)24(38)33-7-9-39-10-8-33/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,31,36)(H,32,37)
• InChIKey: WBTKKTVAQXSEDZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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)-1-[2-[[3,3-difluoro-1-(morpholine-4-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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302824) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(=O)N3CCOCC3)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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is WBTKKTVAQXSEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c1-14-19(18-3-2-6-34(18)20(14)22(36)31-15-4-5-17(28)16(27)11-15)21(35)23(37)32-25(12-26(29,30)13-25)24(38)33-7-9-39-10-8-33/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,31,36)(H,32,37).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-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-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 566.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholine-4-carbonyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).