(3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine

C20H26F3N5O2S — CID 67977924

About (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977924) has the molecular formula C20H26F3N5O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

• Compound Name: (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
• PubChem CID: 67977924
• Molecular Formula: C20H26F3N5O2S
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.18
• IUPAC Name: (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
• SMILES: C[C@H](F)CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F
• InChI: InChI=1S/C20H26F3N5O2S/c1-12(21)7-27-10-15(6-18(24)20(27)16-5-14(22)3-4-17(16)23)26-8-13-9-28(31(2,29)30)25-19(13)11-26/h3-5,9,12,15,18,20H,6-8,10-11,24H2,1-2H3/t12-,15+,18-,20?/m0/s1
• InChIKey: LIIMYVTXVXBLAV-CSHKYZJLSA-N
• XLogP: 1.79
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?

The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (CID 67977924) is (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.

What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?

The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is C[C@H](F)CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F.

What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?

The InChIKey is LIIMYVTXVXBLAV-CSHKYZJLSA-N. The full InChI is InChI=1S/C20H26F3N5O2S/c1-12(21)7-27-10-15(6-18(24)20(27)16-5-14(22)3-4-17(16)23)26-8-13-9-28(31(2,29)30)25-19(13)11-26/h3-5,9,12,15,18,20H,6-8,10-11,24H2,1-2H3/t12-,15+,18-,20?/m0/s1.

What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?

(3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 457.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).