4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide

C28H31Cl2N7O3 — CID 87319880

About 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide

4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide (PubChem CID 87319880) has the molecular formula C28H31Cl2N7O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide
• PubChem CID: 87319880
• Molecular Formula: C28H31Cl2N7O3
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.19
• IUPAC Name: 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide
• SMILES: CN1CCC(NC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N(Cl)c3ccccc3Cl)C4(C)C)cc2)CC1
• InChI: InChI=1S/C28H31Cl2N7O3/c1-28(2)23-20(16-36(28)27(40)37(30)22-7-5-4-6-21(22)29)24(34-33-23)32-26(39)18-10-8-17(9-11-18)25(38)31-19-12-14-35(3)15-13-19/h4-11,19H,12-16H2,1-3H3,(H,31,38)(H2,32,33,34,39)
• InChIKey: MMZLIXCMZFLMOB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide (CID 87319880) is 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide is CN1CCC(NC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N(Cl)c3ccccc3Cl)C4(C)C)cc2)CC1.

What is the InChIKey of 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide?

The InChIKey is MMZLIXCMZFLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O3/c1-28(2)23-20(16-36(28)27(40)37(30)22-7-5-4-6-21(22)29)24(34-33-23)32-26(39)18-10-8-17(9-11-18)25(38)31-19-12-14-35(3)15-13-19/h4-11,19H,12-16H2,1-3H3,(H,31,38)(H2,32,33,34,39).

What are the key properties of 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide?

4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide has a molecular weight of 584.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[chloro-(2-chlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 87319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).