bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

C58H65F9N18O5S — CID 160578663

About bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine

bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 160578663) has the molecular formula C58H65F9N18O5S and a molecular weight of 1297.33 g/mol. Its IUPAC name is bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

• Compound Name: bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
• PubChem CID: 160578663
• Molecular Formula: C58H65F9N18O5S
• Molecular Weight: 1297.33 g/mol
• Exact Mass: 1296.50
• IUPAC Name: bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
• SMILES: CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2.Cn1cnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.Cn1cnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/2C20H23F2N7O.C18H19F5N4O3S/c2*1-27-10-24-26-20(27)19-25-16-7-29(8-17(16)28(19)2)12-6-15(23)18(30-9-12)13-5-11(21)3-4-14(13)22;1-31(28,29)27-7-9-6-26(8-14(9)25-27)15-5-13(24)16(30-17(15)18(21,22)23)11-4-10(19)2-3-12(11)20/h2*3-5,10,12,15,18H,6-9,23H2,1-2H3;2-4,7,13,15-17H,5-6,8,24H2,1H3/t2*12-,15+,18-;13-,15+,16+,17-/m110/s1
• InChIKey: RBMGVGOOUOADOU-VNLKPZIVSA-N
• XLogP: 5.41
• TPSA: 264.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.33
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?

The IUPAC name of bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (CID 160578663) is bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.

What is the SMILES notation for bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?

The canonical SMILES for bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2.Cn1cnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.Cn1cnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.

What is the InChIKey of bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?

The InChIKey is RBMGVGOOUOADOU-VNLKPZIVSA-N. The full InChI is InChI=1S/2C20H23F2N7O.C18H19F5N4O3S/c2*1-27-10-24-26-20(27)19-25-16-7-29(8-17(16)28(19)2)12-6-15(23)18(30-9-12)13-5-11(21)3-4-14(13)22;1-31(28,29)27-7-9-6-26(8-14(9)25-27)15-5-13(24)16(30-17(15)18(21,22)23)11-4-10(19)2-3-12(11)20/h2*3-5,10,12,15,18H,6-9,23H2,1-2H3;2-4,7,13,15-17H,5-6,8,24H2,1H3/t2*12-,15+,18-;13-,15+,16+,17-/m110/s1.

What are the key properties of bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?

bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 1297.33 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine);(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 160578663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).