1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid

C31H31F3N8O6S — CID 87235202

About 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid

1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 87235202) has the molecular formula C31H31F3N8O6S and a molecular weight of 700.70 g/mol. Its IUPAC name is 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
• PubChem CID: 87235202
• Molecular Formula: C31H31F3N8O6S
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.20
• IUPAC Name: 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
• SMILES: CN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(F)c2-n2cccc2C(=O)O)CC1
• InChI: InChI=1S/C31H31F3N8O6S/c1-31(2)26-20(15-42(31)49(47,48)18-12-16(32)11-17(33)13-18)28(38-37-26)36-29(44)23-19(27(35)43)14-22(40-9-7-39(3)8-10-40)25(24(23)34)41-6-4-5-21(41)30(45)46/h4-6,11-14H,7-10,15H2,1-3H3,(H2,35,43)(H,45,46)(H2,36,37,38,44)
• InChIKey: CKXYQKCQZRBDDM-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 186.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid (CID 87235202) is 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid is CN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(F)c2-n2cccc2C(=O)O)CC1.

What is the InChIKey of 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?

The InChIKey is CKXYQKCQZRBDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O6S/c1-31(2)26-20(15-42(31)49(47,48)18-12-16(32)11-17(33)13-18)28(38-37-26)36-29(44)23-19(27(35)43)14-22(40-9-7-39(3)8-10-40)25(24(23)34)41-6-4-5-21(41)30(45)46/h4-6,11-14H,7-10,15H2,1-3H3,(H2,35,43)(H,45,46)(H2,36,37,38,44).

What are the key properties of 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?

1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 700.70 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87235202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).