1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate

C56H44Cl3F3N10O11 — CID 160938320

About 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate

1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate (PubChem CID 160938320) has the molecular formula C56H44Cl3F3N10O11 and a molecular weight of 1196.38 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate
• PubChem CID: 160938320
• Molecular Formula: C56H44Cl3F3N10O11
• Molecular Weight: 1196.38 g/mol
• Exact Mass: 1194.22
• IUPAC Name: 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate
• SMILES: CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2.COC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2.N#Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)O)c3n2CCC3)ccc1F
• InChI: InChI=1S/C21H20ClFN4O3.C18H13ClFN3O4.C17H11ClFN3O4/c1-21(2,3)26-20(30)18(28)15-14-5-4-8-27(14)17(16(15)22)19(29)25-12-6-7-13(23)11(9-12)10-24;1-27-18(26)16(24)13-12-3-2-6-23(12)15(14(13)19)17(25)22-10-4-5-11(20)9(7-10)8-21;18-13-12(15(23)17(25)26)11-2-1-5-22(11)14(13)16(24)21-9-3-4-10(19)8(6-9)7-20/h6-7,9H,4-5,8H2,1-3H3,(H,25,29)(H,26,30);4-5,7H,2-3,6H2,1H3,(H,22,25);3-4,6H,1-2,5H2,(H,21,24)(H,25,26)
• InChIKey: SUDZWZCOKSQHHH-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 317.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.38
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate?

The IUPAC name of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate (CID 160938320) is 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate.

What is the SMILES notation for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate?

The canonical SMILES for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate is CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2.COC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2.N#Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)O)c3n2CCC3)ccc1F.

What is the InChIKey of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate?

The InChIKey is SUDZWZCOKSQHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3.C18H13ClFN3O4.C17H11ClFN3O4/c1-21(2,3)26-20(30)18(28)15-14-5-4-8-27(14)17(16(15)22)19(29)25-12-6-7-13(23)11(9-12)10-24;1-27-18(26)16(24)13-12-3-2-6-23(12)15(14(13)19)17(25)22-10-4-5-11(20)9(7-10)8-21;18-13-12(15(23)17(25)26)11-2-1-5-22(11)14(13)16(24)21-9-3-4-10(19)8(6-9)7-20/h6-7,9H,4-5,8H2,1-3H3,(H,25,29)(H,26,30);4-5,7H,2-3,6H2,1H3,(H,22,25);3-4,6H,1-2,5H2,(H,21,24)(H,25,26).

What are the key properties of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate?

1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate has a molecular weight of 1196.38 g/mol, XLogP of 8.77, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid;methyl 2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetate is sourced from PubChem (CID 160938320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).