(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;2-hydroxybutanedioic acid

C22H25F5N4O8S — CID 174959006

About (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;2-hydroxybutanedioic acid

(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;2-hydroxybutanedioic acid (PubChem CID 174959006) has the molecular formula C22H25F5N4O8S and a molecular weight of 600.52 g/mol. Its IUPAC name is (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;2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (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;2-hydroxybutanedioic acid
• PubChem CID: 174959006
• Molecular Formula: C22H25F5N4O8S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 600.13
• IUPAC Name: (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;2-hydroxybutanedioic acid
• 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.O=C(O)CC(O)C(=O)O
• InChI: InChI=1S/C18H19F5N4O3S.C4H6O5/c1-31(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;5-2(4(8)9)1-3(6)7/h2-4,7,13,15-17H,5-6,8,24H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t13-,15+,16+,17-;/m0./s1
• InChIKey: AJRBFHBSYMXPRE-BTAGTODBSA-N
• XLogP: 0.98
• TPSA: 185.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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;2-hydroxybutanedioic acid?

The IUPAC name of (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;2-hydroxybutanedioic acid (CID 174959006) is (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;2-hydroxybutanedioic acid.

What is the SMILES notation for (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;2-hydroxybutanedioic acid?

The canonical SMILES for (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;2-hydroxybutanedioic acid 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.O=C(O)CC(O)C(=O)O.

What is the InChIKey of (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;2-hydroxybutanedioic acid?

The InChIKey is AJRBFHBSYMXPRE-BTAGTODBSA-N. The full InChI is InChI=1S/C18H19F5N4O3S.C4H6O5/c1-31(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;5-2(4(8)9)1-3(6)7/h2-4,7,13,15-17H,5-6,8,24H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t13-,15+,16+,17-;/m0./s1.

What are the key properties of (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;2-hydroxybutanedioic acid?

(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;2-hydroxybutanedioic acid has a molecular weight of 600.52 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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;2-hydroxybutanedioic acid is sourced from PubChem (CID 174959006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).