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

C21H23F5N4O4S — CID 129048622

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

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine (PubChem CID 129048622) 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-[2-[(3R)-oxolan-3-yl]sulfonyl-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-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine
• PubChem CID: 129048622
• Molecular Formula: C21H23F5N4O4S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.14
• IUPAC Name: (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine
• SMILES: N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)[C@@H]4CCOC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C21H23F5N4O4S/c22-12-1-2-15(23)14(5-12)19-16(27)6-18(20(34-19)21(24,25)26)29-7-11-8-30(28-17(11)9-29)35(31,32)13-3-4-33-10-13/h1-2,5,8,13,16,18-20H,3-4,6-7,9-10,27H2/t13-,16+,18-,19-,20+/m1/s1
• InChIKey: DKTOHAOQDJRKGL-MKCULMFZSA-N
• XLogP: 2.23
• 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	2.23
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-[2-[(3R)-oxolan-3-yl]sulfonyl-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-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine (CID 129048622) is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[2-[(3R)-oxolan-3-yl]sulfonyl-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-[2-[(3R)-oxolan-3-yl]sulfonyl-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-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)[C@@H]4CCOC4)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F.

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

The InChIKey is DKTOHAOQDJRKGL-MKCULMFZSA-N. The full InChI is InChI=1S/C21H23F5N4O4S/c22-12-1-2-15(23)14(5-12)19-16(27)6-18(20(34-19)21(24,25)26)29-7-11-8-30(28-17(11)9-29)35(31,32)13-3-4-33-10-13/h1-2,5,8,13,16,18-20H,3-4,6-7,9-10,27H2/t13-,16+,18-,19-,20+/m1/s1.

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

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-[2-[(3R)-oxolan-3-yl]sulfonyl-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 2.23, 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-[2-[(3R)-oxolan-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 129048622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).