bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C74H64F19N15O18 — CID 159289749

About bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 159289749) has the molecular formula C74H64F19N15O18 and a molecular weight of 1812.37 g/mol. Its IUPAC name is bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

• Compound Name: bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• PubChem CID: 159289749
• Molecular Formula: C74H64F19N15O18
• Molecular Weight: 1812.37 g/mol
• Exact Mass: 1811.43
• IUPAC Name: bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• SMILES: C.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)On1nnc3cccnc31)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)C[C@H](F)C2
• InChI: InChI=1S/2C21H17F7N4O4.C20H16F4N6O5.C11H10FNO5.CH4/c2*1-8-12(16(33)19(35)31-20(6-36-7-20)21(26,27)28)11-4-9(22)5-32(11)15(8)18(34)30-10-2-3-29-14(13(10)23)17(24)25;1-9-13(15(31)17(32)26-19(7-34-8-19)20(22,23)24)12-5-10(21)6-29(12)14(9)18(33)35-30-16-11(27-28-30)3-2-4-25-16;1-4-7(9(14)11(17)18)6-2-5(12)3-13(6)8(4)10(15)16;/h2*2-3,9,17H,4-7H2,1H3,(H,31,35)(H,29,30,34);2-4,10H,5-8H2,1H3,(H,26,32);5H,2-3H2,1H3,(H,15,16)(H,17,18);1H4/t2*9-;10-;5-;/m1111./s1
• InChIKey: KZYQYEASZCLZGD-KDLCLNEUSA-N
• XLogP: 8.11
• TPSA: 431.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.37
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The IUPAC name of bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 159289749) is bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

What is the SMILES notation for bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The canonical SMILES for bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is C.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)On1nnc3cccnc31)C[C@H](F)C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)O)C[C@H](F)C2.

What is the InChIKey of bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The InChIKey is KZYQYEASZCLZGD-KDLCLNEUSA-N. The full InChI is InChI=1S/2C21H17F7N4O4.C20H16F4N6O5.C11H10FNO5.CH4/c2*1-8-12(16(33)19(35)31-20(6-36-7-20)21(26,27)28)11-4-9(22)5-32(11)15(8)18(34)30-10-2-3-29-14(13(10)23)17(24)25;1-9-13(15(31)17(32)26-19(7-34-8-19)20(22,23)24)12-5-10(21)6-29(12)14(9)18(33)35-30-16-11(27-28-30)3-2-4-25-16;1-4-7(9(14)11(17)18)6-2-5(12)3-13(6)8(4)10(15)16;/h2*2-3,9,17H,4-7H2,1H3,(H,31,35)(H,29,30,34);2-4,10H,5-8H2,1H3,(H,26,32);5H,2-3H2,1H3,(H,15,16)(H,17,18);1H4/t2*9-;10-;5-;/m1111./s1.

What are the key properties of bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 1812.37 g/mol, XLogP of 8.11, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide);(6R)-6-fluoro-2-methyl-1-oxalo-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;methane;triazolo[4,5-b]pyridin-3-yl (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 159289749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).