sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate

C38H52F2N7NaO6SSi — CID 167644963

About sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate

sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate (PubChem CID 167644963) has the molecular formula C38H52F2N7NaO6SSi and a molecular weight of 824.02 g/mol. Its IUPAC name is sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate.

Molecular Properties

• Compound Name: sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate
• PubChem CID: 167644963
• Molecular Formula: C38H52F2N7NaO6SSi
• Molecular Weight: 824.02 g/mol
• Exact Mass: 823.33
• IUPAC Name: sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate
• SMILES: CC(C)[Si](OCC(C)(C(=O)[O-])c1ccccn1)(C(C)C)C(C)C.CCC(C)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.[Na+]
• InChI: InChI=1S/C20H22F2N6O3S.C18H31NO3Si.Na/c1-3-20(2,17-6-4-5-7-23-17)19(29)26-9-14-10-28(25-16(14)12-26)32(30,31)15-8-24-27(11-15)13-18(21)22;1-13(2)23(14(3)4,15(5)6)22-12-18(7,17(20)21)16-10-8-9-11-19-16;/h4-8,10-11,18H,3,9,12-13H2,1-2H3;8-11,13-15H,12H2,1-7H3,(H,20,21);/q;;+1/p-1
• InChIKey: PSSBEOMJKKWJKO-UHFFFAOYSA-M
• XLogP: 2.47
• TPSA: 165.23 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.02
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate?

The IUPAC name of sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate (CID 167644963) is sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate.

What is the SMILES notation for sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate?

The canonical SMILES for sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate is CC(C)[Si](OCC(C)(C(=O)[O-])c1ccccn1)(C(C)C)C(C)C.CCC(C)(C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1)c1ccccn1.[Na+].

What is the InChIKey of sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate?

The InChIKey is PSSBEOMJKKWJKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F2N6O3S.C18H31NO3Si.Na/c1-3-20(2,17-6-4-5-7-23-17)19(29)26-9-14-10-28(25-16(14)12-26)32(30,31)15-8-24-27(11-15)13-18(21)22;1-13(2)23(14(3)4,15(5)6)22-12-18(7,17(20)21)16-10-8-9-11-19-16;/h4-8,10-11,18H,3,9,12-13H2,1-2H3;8-11,13-15H,12H2,1-7H3,(H,20,21);/q;;+1/p-1.

What are the key properties of sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate?

sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate has a molecular weight of 824.02 g/mol, XLogP of 2.47, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-2-pyridin-2-ylbutan-1-one;2-methyl-2-pyridin-2-yl-3-tri(propan-2-yl)silyloxypropanoate is sourced from PubChem (CID 167644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).