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

C30H32F2N8O4S — CID 45272611

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

N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 45272611) has the molecular formula C30H32F2N8O4S and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 45272611
• Molecular Formula: C30H32F2N8O4S
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.22
• IUPAC Name: N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2NC(=O)c2cc[nH]c2)CC1
• InChI: InChI=1S/C30H32F2N8O4S/c1-30(2)26-23(17-40(30)45(43,44)22-14-20(31)13-21(32)15-22)27(37-36-26)35-28(41)18-4-5-25(39-10-8-38(3)9-11-39)24(12-18)34-29(42)19-6-7-33-16-19/h4-7,12-16,33H,8-11,17H2,1-3H3,(H,34,42)(H2,35,36,37,41)
• InChIKey: JLIMOKFGZNPROX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 146.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide (CID 45272611) is N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2NC(=O)c2cc[nH]c2)CC1.

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

The InChIKey is JLIMOKFGZNPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O4S/c1-30(2)26-23(17-40(30)45(43,44)22-14-20(31)13-21(32)15-22)27(37-36-26)35-28(41)18-4-5-25(39-10-8-38(3)9-11-39)24(12-18)34-29(42)19-6-7-33-16-19/h4-7,12-16,33H,8-11,17H2,1-3H3,(H,34,42)(H2,35,36,37,41).

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

N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 638.70 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 45272611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).