(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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

C37H41F7N12O4S — CID 160981363

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 160981363) has the molecular formula C37H41F7N12O4S and a molecular weight of 882.87 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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: (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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: 160981363
• Molecular Formula: C37H41F7N12O4S
• Molecular Weight: 882.87 g/mol
• Exact Mass: 882.30
• IUPAC Name: (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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.Cn1nnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/C19H22F2N8O.C18H19F5N4O3S/c1-27-16-8-29(7-15(16)23-18(27)19-24-25-26-28(19)2)11-6-14(22)17(30-9-11)12-5-10(20)3-4-13(12)21;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/h3-5,11,14,17H,6-9,22H2,1-2H3;2-4,7,13,15-17H,5-6,8,24H2,1H3/t11-,14+,17-;13-,15+,16+,17-/m10/s1
• InChIKey: SZOFNKQKEDUDGV-QHERTPFRSA-N
• XLogP: 3.13
• TPSA: 190.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.87
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 160981363) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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.Cn1nnnc1-c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.

What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 SZOFNKQKEDUDGV-QHERTPFRSA-N. The full InChI is InChI=1S/C19H22F2N8O.C18H19F5N4O3S/c1-27-16-8-29(7-15(16)23-18(27)19-24-25-26-28(19)2)11-6-14(22)17(30-9-11)12-5-10(20)3-4-13(12)21;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/h3-5,11,14,17H,6-9,22H2,1-2H3;2-4,7,13,15-17H,5-6,8,24H2,1H3/t11-,14+,17-;13-,15+,16+,17-/m10/s1.

What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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?

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 882.87 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(1-methyltetrazol-5-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 160981363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).