1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)

C112H115F14N17O20S3 — CID 157315376

About 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)

1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide) (PubChem CID 157315376) has the molecular formula C112H115F14N17O20S3 and a molecular weight of 2381.42 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide).

Molecular Properties

• Compound Name: 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)
• PubChem CID: 157315376
• Molecular Formula: C112H115F14N17O20S3
• Molecular Weight: 2381.42 g/mol
• Exact Mass: 2379.74
• IUPAC Name: 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(C)F)c3F)n3c2CCC3)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F
• InChI: InChI=1S/C24H25F4N5O4.C22H18F7N3O4.3C22H24FN3O4S/c1-11-15(19(34)21(36)32-23(22(37)29-3)9-24(27,28)10-23)14-5-4-8-33(14)18(11)20(35)31-13-6-7-30-17(12(2)25)16(13)26;1-9-14(17(33)20(35)31-21(7-36-8-21)22(27,28)29)13-5-10(23)6-32(13)16(9)19(34)30-12-4-2-3-11(15(12)24)18(25)26;3*1-12-6-7-14(9-15(12)23)24-20(28)18-13(2)17(16-5-4-8-26(16)18)19(27)21(29)25-22(3)10-31(30)11-22/h6-7,12H,4-5,8-10H2,1-3H3,(H,29,37)(H,32,36)(H,30,31,35);2-4,10,18H,5-8H2,1H3,(H,30,34)(H,31,35);3*6-7,9H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,29)/t;10-;;;/m.1.../s1
• InChIKey: BDNKSJKDQPPWFL-FFZCDNNQSA-N
• XLogP: 13.21
• TPSA: 503.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2381.42
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)?

The IUPAC name of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide) (CID 157315376) is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide).

What is the SMILES notation for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)?

The canonical SMILES for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide) is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(C)F)c3F)n3c2CCC3)CC(F)(F)C1.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1cccc(C(F)F)c1F)C[C@H](F)C2.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CS(=O)C3)c3n2CCC3)cc1F.

What is the InChIKey of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)?

The InChIKey is BDNKSJKDQPPWFL-FFZCDNNQSA-N. The full InChI is InChI=1S/C24H25F4N5O4.C22H18F7N3O4.3C22H24FN3O4S/c1-11-15(19(34)21(36)32-23(22(37)29-3)9-24(27,28)10-23)14-5-4-8-33(14)18(11)20(35)31-13-6-7-30-17(12(2)25)16(13)26;1-9-14(17(33)20(35)31-21(7-36-8-21)22(27,28)29)13-5-10(23)6-32(13)16(9)19(34)30-12-4-2-3-11(15(12)24)18(25)26;3*1-12-6-7-14(9-15(12)23)24-20(28)18-13(2)17(16-5-4-8-26(16)18)19(27)21(29)25-22(3)10-31(30)11-22/h6-7,12H,4-5,8-10H2,1-3H3,(H,29,37)(H,32,36)(H,30,31,35);2-4,10,18H,5-8H2,1H3,(H,30,34)(H,31,35);3*6-7,9H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,29)/t;10-;;;/m.1.../s1.

What are the key properties of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide)?

1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide) has a molecular weight of 2381.42 g/mol, XLogP of 13.21, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(6R)-N-[3-(difluoromethyl)-2-fluorophenyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;tris(N-(3-fluoro-4-methylphenyl)-2-methyl-1-[2-[(3-methyl-1-oxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide) is sourced from PubChem (CID 157315376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).