1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one

C57H60F6N18O12S3 — CID 167680852

About 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one (PubChem CID 167680852) has the molecular formula C57H60F6N18O12S3 and a molecular weight of 1399.41 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
• PubChem CID: 167680852
• Molecular Formula: C57H60F6N18O12S3
• Molecular Weight: 1399.41 g/mol
• Exact Mass: 1398.37
• IUPAC Name: 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one
• SMILES: CC(CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.C[C@@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.C[C@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1
• InChI: InChI=1S/3C19H20F2N6O4S/c3*1-19(12-28,16-4-2-3-5-22-16)18(29)25-7-13-8-27(24-15(13)10-25)32(30,31)14-6-23-26(9-14)11-17(20)21/h3*2-6,8-9,17,28H,7,10-12H2,1H3/t2*19-;/m10./s1
• InChIKey: VNDSMQKXBDLAQJ-CSBSUJFHSA-N
• XLogP: 2.31
• TPSA: 369.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?

The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one (CID 167680852) is 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one.

What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?

The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one is CC(CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.C[C@@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.C[C@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.

What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?

The InChIKey is VNDSMQKXBDLAQJ-CSBSUJFHSA-N. The full InChI is InChI=1S/3C19H20F2N6O4S/c3*1-19(12-28,16-4-2-3-5-22-16)18(29)25-7-13-8-27(24-15(13)10-25)32(30,31)14-6-23-26(9-14)11-17(20)21/h3*2-6,8-9,17,28H,7,10-12H2,1H3/t2*19-;/m10./s1.

What are the key properties of 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one?

1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one has a molecular weight of 1399.41 g/mol, XLogP of 2.31, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-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-methyl-2-pyridin-2-ylpropan-1-one;(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 167680852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).