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

C27H30F2N6O2 — CID 24946777

IUPACN-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc(F)c3F)C4(C)C)cc2)CC1
InChIInChI=1S/C27H30F2N6O2/c1-27(2)24-20(16-35(27)22(36)15-18-5-4-6-21(28)23(18)29)25(32-31-24)30-26(37)17-7-9-19(10-8-17)34-13-11-33(3)12-14-34/h4-10H,11-16H2,1-3H3,(H2,30,31,32,37)
InChIKeyNVKQTIMUXFKIPW-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.51
Rot. Bonds5

About 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

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 (PubChem CID 24946777) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID24946777
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC NameN-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc(F)c3F)C4(C)C)cc2)CC1
InChIInChI=1S/C27H30F2N6O2/c1-27(2)24-20(16-35(27)22(36)15-18-5-4-6-21(28)23(18)29)25(32-31-24)30-26(37)17-7-9-19(10-8-17)34-13-11-33(3)12-14-34/h4-10H,11-16H2,1-3H3,(H2,30,31,32,37)
InChIKeyNVKQTIMUXFKIPW-UHFFFAOYSA-N
XLogP3.51
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947700
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947513
N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947511
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
CID 24948073
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
CID 24948260
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
N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24946084
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]furan-2-carboxamide
CID 24948259
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
ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 67237062
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccc(F)c3F)C4(C)C)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is NVKQTIMUXFKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-27(2)24-20(16-35(27)22(36)15-18-5-4-6-21(28)23(18)29)25(32-31-24)30-26(37)17-7-9-19(10-8-17)34-13-11-33(3)12-14-34/h4-10H,11-16H2,1-3H3,(H2,30,31,32,37).
What are the key properties of 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?
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 has a molecular weight of 508.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24946777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).