4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C25H25F3N6O2 — CID 71654881

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)cc(F)c3F)C4)cc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-32-6-8-33(9-7-32)18-4-2-15(3-5-18)25(36)29-24-19-13-34(14-21(19)30-31-24)22(35)11-16-10-17(26)12-20(27)23(16)28/h2-5,10,12H,6-9,11,13-14H2,1H3,(H2,29,30,31,36)
InChIKeyYQXYADWUGFYAGE-UHFFFAOYSA-N
MW498.51 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 71654881) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID71654881
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)cc(F)c3F)C4)cc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-32-6-8-33(9-7-32)18-4-2-15(3-5-18)25(36)29-24-19-13-34(14-21(19)30-31-24)22(35)11-16-10-17(26)12-20(27)23(16)28/h2-5,10,12H,6-9,11,13-14H2,1H3,(H2,29,30,31,36)
InChIKeyYQXYADWUGFYAGE-UHFFFAOYSA-N
XLogP2.92
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-[5-(2-naphthalen-1-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 71654818
N-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24946777
N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
N-[5-[(3,4-difluorophenyl)sulfonimidoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 143531783
N-[5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24748071
N-[(2,4-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846528
N-[5-(3-chlorothiophen-2-yl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24751470
4-(4-fluoropiperidin-1-yl)-N-[5-[(2R)-2-phenylpropanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 11167110
N-[5-[(2R)-2-methoxy-2-phenyl-1H-azet-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 122452850
4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 68989242
N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide
CID 68984986
N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137123725

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 71654881) is 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)cc(F)c3F)C4)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is YQXYADWUGFYAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-32-6-8-33(9-7-32)18-4-2-15(3-5-18)25(36)29-24-19-13-34(14-21(19)30-31-24)22(35)11-16-10-17(26)12-20(27)23(16)28/h2-5,10,12H,6-9,11,13-14H2,1H3,(H2,29,30,31,36).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 498.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[2-(2,3,5-trifluorophenyl)acetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 71654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).