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

C24H24F3N6O3+ — CID 164850492

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

3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 164850492) has the molecular formula C24H24F3N6O3+ and a molecular weight of 501.49 g/mol. Its IUPAC name is 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 164850492
• Molecular Formula: C24H24F3N6O3+
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3c[n+](C)[nH]n3)CC(F)(F)C1)CCC2
• InChI: InChI=1S/C24H23F3N6O3/c1-13-18(21(35)28-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)29-23(11-24(26,27)12-23)17-10-32(2)31-30-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H2,28,29,35,36)/p+1
• InChIKey: QGSLIWFSJAYGSN-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 164850492) is 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

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

The canonical SMILES for 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3c[n+](C)[nH]n3)CC(F)(F)C1)CCC2.

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

The InChIKey is QGSLIWFSJAYGSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23F3N6O3/c1-13-18(21(35)28-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)29-23(11-24(26,27)12-23)17-10-32(2)31-30-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H2,28,29,35,36)/p+1.

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

3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,3-difluoro-1-(1-methyl-2H-triazol-1-ium-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 164850492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).