4-N-[5-[(2,6-dichlorophenyl)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 24948453

About 4-N-[5-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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 24948453) has the molecular formula C28H31Cl2N7O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is 4-N-[5-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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: 24948453
• Molecular Formula: C28H31Cl2N7O3
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.19
• IUPAC Name: 4-N-[5-[(2,6-dichlorophenyl)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)Nc3c(Cl)cccc3Cl)C4(C)C)cc2)CC1
• InChI: InChI=1S/C28H31Cl2N7O3/c1-28(2)23-19(15-37(28)27(40)32-22-20(29)5-4-6-21(22)30)24(35-34-23)33-26(39)17-9-7-16(8-10-17)25(38)31-18-11-13-36(3)14-12-18/h4-10,18H,11-15H2,1-3H3,(H,31,38)(H,32,40)(H2,33,34,35,39)
• InChIKey: HPHLMQCIJVJKRR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 122.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide (CID 24948453) is 4-N-[5-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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)Nc3c(Cl)cccc3Cl)C4(C)C)cc2)CC1.

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

What are the key properties of 4-N-[5-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[(2,6-dichlorophenyl)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 24948453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).