2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

C61H53F11N10O11 — CID 158461722

About 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (PubChem CID 158461722) has the molecular formula C61H53F11N10O11 and a molecular weight of 1311.13 g/mol. Its IUPAC name is 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
• PubChem CID: 158461722
• Molecular Formula: C61H53F11N10O11
• Molecular Weight: 1311.13 g/mol
• Exact Mass: 1310.37
• IUPAC Name: 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)O)CCC2
• InChI: InChI=1S/C24H21F5N6O3.C19H17F3N2O4.C18H15F3N2O4/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16;1-9-14(13-4-3-7-24(13)15(9)16(25)19(27)28-2)18(26)23-10-5-6-12(20)11(8-10)17(21)22;1-8-13(12-3-2-6-23(12)14(8)15(24)18(26)27)17(25)22-9-4-5-11(19)10(7-9)16(20)21/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);5-6,8,17H,3-4,7H2,1-2H3,(H,23,26);4-5,7,16H,2-3,6H2,1H3,(H,22,25)(H,26,27)
• InChIKey: HFGJWRXDCJLCPD-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 287.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1311.13
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (CID 158461722) is 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.

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

The canonical SMILES for 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)O)CCC2.

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

The InChIKey is HFGJWRXDCJLCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O3.C19H17F3N2O4.C18H15F3N2O4/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16;1-9-14(13-4-3-7-24(13)15(9)16(25)19(27)28-2)18(26)23-10-5-6-12(20)11(8-10)17(21)22;1-8-13(12-3-2-6-23(12)14(8)15(24)18(26)27)17(25)22-9-4-5-11(19)10(7-9)16(20)21/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);5-6,8,17H,3-4,7H2,1-2H3,(H,23,26);4-5,7,16H,2-3,6H2,1H3,(H,22,25)(H,26,27).

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

2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate has a molecular weight of 1311.13 g/mol, XLogP of 10.58, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 2-[1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 158461722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).