2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane

C40H38F4N8O7 — CID 158219910

About 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane

2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane (PubChem CID 158219910) has the molecular formula C40H38F4N8O7 and a molecular weight of 818.78 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane.

Molecular Properties

• Compound Name: 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane
• PubChem CID: 158219910
• Molecular Formula: C40H38F4N8O7
• Molecular Weight: 818.78 g/mol
• Exact Mass: 818.28
• IUPAC Name: 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane
• SMILES: C.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2
• InChI: InChI=1S/C22H20F2N6O3.C17H14F2N2O4.CH4/c1-11-17(20(32)26-12-4-5-13(23)14(24)9-12)15-3-2-8-30(15)18(11)19(31)21(33)27-22(6-7-22)16-10-25-29-28-16;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);1H4
• InChIKey: GDCUJGWYJJAYIV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 210.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane?

The IUPAC name of 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane (CID 158219910) is 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane.

What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane?

The canonical SMILES for 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane is C.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.

What is the InChIKey of 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane?

The InChIKey is GDCUJGWYJJAYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3.C17H14F2N2O4.CH4/c1-11-17(20(32)26-12-4-5-13(23)14(24)9-12)15-3-2-8-30(15)18(11)19(31)21(33)27-22(6-7-22)16-10-25-29-28-16;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);1H4.

What are the key properties of 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane?

2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane has a molecular weight of 818.78 g/mol, XLogP of 5.56, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methane is sourced from PubChem (CID 158219910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).