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

C48H46F6N12O6 — CID 157294720

About 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 157294720) has the molecular formula C48H46F6N12O6 and a molecular weight of 1000.96 g/mol. Its IUPAC name is 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 157294720
• Molecular Formula: C48H46F6N12O6
• Molecular Weight: 1000.96 g/mol
• Exact Mass: 1000.36
• IUPAC Name: 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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(c3cn(C)nn3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3cnn(C)n3)CC(F)(F)C1)CCC2
• InChI: InChI=1S/2C24H23F3N6O3/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;1-13-18(21(35)29-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)30-23(11-24(26,27)12-23)17-10-28-32(2)31-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,28,35)(H,29,36);5-8,10H,3-4,9,11-12H2,1-2H3,(H,29,35)(H,30,36)
• InChIKey: BBFFSWZHFIDSGZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 221.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 157294720) is 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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(c3cn(C)nn3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3cnn(C)n3)CC(F)(F)C1)CCC2.

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

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

What are the key properties of 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-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-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 1000.96 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3-[2-[[3,3-difluoro-1-(2-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 157294720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).