1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C24H24ClFN4O4 — CID 134303073

About 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134303073) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134303073
• Molecular Formula: C24H24ClFN4O4
• Molecular Weight: 486.93 g/mol
• Exact Mass: 486.15
• IUPAC Name: 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC23CCC2C(C(N)=O)C3)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C24H24ClFN4O4/c1-11-18(20(31)23(34)29-24-7-6-14(24)13(10-24)21(27)32)17-3-2-8-30(17)19(11)22(33)28-12-4-5-16(26)15(25)9-12/h4-5,9,13-14H,2-3,6-8,10H2,1H3,(H2,27,32)(H,28,33)(H,29,34)
• InChIKey: NKZFWEAHFFGKOQ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 123.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.93
LogP ≤ 5	2.74
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-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134303073) is 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC23CCC2C(C(N)=O)C3)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is NKZFWEAHFFGKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-11-18(20(31)23(34)29-24-7-6-14(24)13(10-24)21(27)32)17-3-2-8-30(17)19(11)22(33)28-12-4-5-16(26)15(25)9-12/h4-5,9,13-14H,2-3,6-8,10H2,1H3,(H2,27,32)(H,28,33)(H,29,34).

What are the key properties of 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 486.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-carbamoyl-1-bicyclo[2.2.0]hexanyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).