1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C25H26F3N3O4 — CID 157115805

About 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 157115805) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 157115805
• Molecular Formula: C25H26F3N3O4
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CCC(=O)C1(NC(=O)C(=O)c2cc(C(=O)Nc3cccc(C(C)F)c3)n3c2CCC3)CC(F)(F)C1
• InChI: InChI=1S/C25H26F3N3O4/c1-3-20(32)24(12-25(27,28)13-24)30-23(35)21(33)17-11-19(31-9-5-8-18(17)31)22(34)29-16-7-4-6-15(10-16)14(2)26/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: YUYVTLRCPAWNTR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	4.16
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 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 157115805) is 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CCC(=O)C1(NC(=O)C(=O)c2cc(C(=O)Nc3cccc(C(C)F)c3)n3c2CCC3)CC(F)(F)C1.

What is the InChIKey of 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is YUYVTLRCPAWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-3-20(32)24(12-25(27,28)13-24)30-23(35)21(33)17-11-19(31-9-5-8-18(17)31)22(34)29-16-7-4-6-15(10-16)14(2)26/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,29,34)(H,30,35).

What are the key properties of 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-N-[3-(1-fluoroethyl)phenyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 157115805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).