(2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one

C21H23F2N5O6S — CID 164931932

About (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one

(2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one (PubChem CID 164931932) has the molecular formula C21H23F2N5O6S and a molecular weight of 511.51 g/mol. Its IUPAC name is (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one
• PubChem CID: 164931932
• Molecular Formula: C21H23F2N5O6S
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.13
• IUPAC Name: (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one
• SMILES: O=C([C@H](CO)c1ccccc1OCCO)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1
• InChI: InChI=1S/C21H23F2N5O6S/c22-20(23)12-27-10-15(7-24-27)35(32,33)28-9-14-8-26(11-18(14)25-28)21(31)17(13-30)16-3-1-2-4-19(16)34-6-5-29/h1-4,7,9-10,17,20,29-30H,5-6,8,11-13H2/t17-/m1/s1
• InChIKey: KAWIWYYHKWELAY-QGZVFWFLSA-N
• XLogP: 0.57
• TPSA: 139.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one?

The IUPAC name of (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one (CID 164931932) is (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one.

What is the SMILES notation for (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one?

The canonical SMILES for (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one is O=C([C@H](CO)c1ccccc1OCCO)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1.

What is the InChIKey of (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one?

The InChIKey is KAWIWYYHKWELAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F2N5O6S/c22-20(23)12-27-10-15(7-24-27)35(32,33)28-9-14-8-26(11-18(14)25-28)21(31)17(13-30)16-3-1-2-4-19(16)34-6-5-29/h1-4,7,9-10,17,20,29-30H,5-6,8,11-13H2/t17-/m1/s1.

What are the key properties of (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one?

(2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one has a molecular weight of 511.51 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]propan-1-one is sourced from PubChem (CID 164931932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).