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

C20H27F2N5O3S — CID 67977953

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

(2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol (PubChem CID 67977953) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol
• PubChem CID: 67977953
• Molecular Formula: C20H27F2N5O3S
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.18
• IUPAC Name: (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol
• SMILES: C[C@H](O)CN1C[C@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)C1c1cc(F)ccc1F
• InChI: InChI=1S/C20H27F2N5O3S/c1-12(28)7-26-10-15(6-18(23)20(26)16-5-14(21)3-4-17(16)22)25-8-13-9-27(31(2,29)30)24-19(13)11-25/h3-5,9,12,15,18,20,28H,6-8,10-11,23H2,1-2H3/t12-,15+,18-,20?/m0/s1
• InChIKey: CYCQVHYMQVNAOT-CSHKYZJLSA-N
• XLogP: 0.81
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol (CID 67977953) is (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol.

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

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

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

The InChIKey is CYCQVHYMQVNAOT-CSHKYZJLSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-12(28)7-26-10-15(6-18(23)20(26)16-5-14(21)3-4-17(16)22)25-8-13-9-27(31(2,29)30)24-19(13)11-25/h3-5,9,12,15,18,20,28H,6-8,10-11,23H2,1-2H3/t12-,15+,18-,20?/m0/s1.

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

(2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 455.53 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 67977953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).