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

C23H20F4N6O3 — CID 139525111

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

N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 139525111) has the molecular formula C23H20F4N6O3 and a molecular weight of 504.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 139525111
• Molecular Formula: C23H20F4N6O3
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2
• InChI: InChI=1S/C23H20F4N6O3/c1-11-17(20(35)29-12-4-5-13(24)14(25)7-12)15-3-2-6-33(15)18(11)19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
• InChIKey: HQZCAVNNWGRQAN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 139525111) is N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.

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

The InChIKey is HQZCAVNNWGRQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O3/c1-11-17(20(35)29-12-4-5-13(24)14(25)7-12)15-3-2-6-33(15)18(11)19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32).

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

N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 139525111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).