N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

C28H35F2N7O4S — CID 16665676

About N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 16665676) has the molecular formula C28H35F2N7O4S and a molecular weight of 603.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 16665676
• Molecular Formula: C28H35F2N7O4S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
• InChI: InChI=1S/C28H35F2N7O4S/c1-28(2)25-23(17-37(28)42(39,40)21-14-18(29)13-19(30)15-21)26(34-33-25)32-27(38)22-6-5-20(16-24(22)31-7-12-41-4)36-10-8-35(3)9-11-36/h5-6,13-16,31H,7-12,17H2,1-4H3,(H2,32,33,34,38)
• InChIKey: CETGNJATEAIZNL-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 16665676) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is CETGNJATEAIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O4S/c1-28(2)25-23(17-37(28)42(39,40)21-14-18(29)13-19(30)15-21)26(34-33-25)32-27(38)22-6-5-20(16-24(22)31-7-12-41-4)36-10-8-35(3)9-11-36/h5-6,13-16,31H,7-12,17H2,1-4H3,(H2,32,33,34,38).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 603.70 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 16665676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).