1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone

C25H27F2N5O4S — CID 58524114

About 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone

1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone (PubChem CID 58524114) has the molecular formula C25H27F2N5O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone
• PubChem CID: 58524114
• Molecular Formula: C25H27F2N5O4S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone
• SMILES: CC1(C)c2n[nH]c(CC(=O)c3ccc(N4CCOCC4)cc3N)c2CN1S(=O)(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C25H27F2N5O4S/c1-25(2)24-20(14-32(25)37(34,35)18-10-15(26)9-16(27)11-18)22(29-30-24)13-23(33)19-4-3-17(12-21(19)28)31-5-7-36-8-6-31/h3-4,9-12H,5-8,13-14,28H2,1-2H3,(H,29,30)
• InChIKey: FRMXEMNFGMYRDQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone?

The IUPAC name of 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone (CID 58524114) is 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone is CC1(C)c2n[nH]c(CC(=O)c3ccc(N4CCOCC4)cc3N)c2CN1S(=O)(=O)c1cc(F)cc(F)c1.

What is the InChIKey of 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone?

The InChIKey is FRMXEMNFGMYRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4S/c1-25(2)24-20(14-32(25)37(34,35)18-10-15(26)9-16(27)11-18)22(29-30-24)13-23(33)19-4-3-17(12-21(19)28)31-5-7-36-8-6-31/h3-4,9-12H,5-8,13-14,28H2,1-2H3,(H,29,30).

What are the key properties of 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone?

1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone has a molecular weight of 531.59 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4-morpholin-4-ylphenyl)-2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]ethanone is sourced from PubChem (CID 58524114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).