N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide

C31H34F2N8O4S — CID 16665368

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 16665368) has the molecular formula C31H34F2N8O4S and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 16665368
• Molecular Formula: C31H34F2N8O4S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.24
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3cccn3C)c2)CC1
• InChI: InChI=1S/C31H34F2N8O4S/c1-31(2)27-24(18-41(31)46(44,45)22-15-19(32)14-20(33)16-22)28(37-36-27)35-29(42)23-8-7-21(40-12-10-38(3)11-13-40)17-25(23)34-30(43)26-6-5-9-39(26)4/h5-9,14-17H,10-13,18H2,1-4H3,(H,34,43)(H2,35,36,37,42)
• InChIKey: AELKUSLYPDFLBI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 135.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide (CID 16665368) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)c(NC(=O)c3cccn3C)c2)CC1.

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

The InChIKey is AELKUSLYPDFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O4S/c1-31(2)27-24(18-41(31)46(44,45)22-15-19(32)14-20(33)16-22)28(37-36-27)35-29(42)23-8-7-21(40-12-10-38(3)11-13-40)17-25(23)34-30(43)26-6-5-9-39(26)4/h5-9,14-17H,10-13,18H2,1-4H3,(H,34,43)(H2,35,36,37,42).

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

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 652.73 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 16665368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).