1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H21F4N3O4 — CID 134285261

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

1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285261) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285261
• Molecular Formula: C22H21F4N3O4
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.15
• IUPAC Name: 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(CO)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
• InChI: InChI=1S/C22H21F4N3O4/c1-11-16(18(31)20(33)28-21(10-30)8-22(25,26)9-21)15-3-2-6-29(15)17(11)19(32)27-12-4-5-13(23)14(24)7-12/h4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33)
• InChIKey: ZKCGUENBEJLDKJ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	2.73
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 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285261) is 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

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

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

The InChIKey is ZKCGUENBEJLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4/c1-11-16(18(31)20(33)28-21(10-30)8-22(25,26)9-21)15-3-2-6-29(15)17(11)19(32)27-12-4-5-13(23)14(24)7-12/h4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33).

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

1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).