(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine

C21H23F5N4O4S — CID 118614372

About (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine (PubChem CID 118614372) has the molecular formula C21H23F5N4O4S and a molecular weight of 522.50 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

• Compound Name: (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine
• PubChem CID: 118614372
• Molecular Formula: C21H23F5N4O4S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.14
• IUPAC Name: (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine
• SMILES: Cc1c2c(nn1S(=O)(=O)C1COC1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
• InChI: InChI=1S/C21H23F5N4O4S/c1-10-14-6-29(7-17(14)28-30(10)35(31,32)12-8-33-9-12)18-5-16(27)19(34-20(18)21(24,25)26)13-4-11(22)2-3-15(13)23/h2-4,12,16,18-20H,5-9,27H2,1H3/t16-,18+,19+,20-/m0/s1
• InChIKey: NYDXWPGGVHQHBR-NBYUQASBSA-N
• XLogP: 2.15
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine?

The IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine (CID 118614372) is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine.

What is the SMILES notation for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine?

The canonical SMILES for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine is Cc1c2c(nn1S(=O)(=O)C1COC1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2.

What is the InChIKey of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine?

The InChIKey is NYDXWPGGVHQHBR-NBYUQASBSA-N. The full InChI is InChI=1S/C21H23F5N4O4S/c1-10-14-6-29(7-17(14)28-30(10)35(31,32)12-8-33-9-12)18-5-16(27)19(34-20(18)21(24,25)26)13-4-11(22)2-3-15(13)23/h2-4,12,16,18-20H,5-9,27H2,1H3/t16-,18+,19+,20-/m0/s1.

What are the key properties of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine?

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 522.50 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxetan-3-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 118614372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).