3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid

C21H25FN6O5 — CID 91044143

IUPAC3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
SMILESCN1CCN(c2c(F)cccc2C(=O)Nc2nn(C(=O)O)c3c2CN(C(=O)O)C3(C)C)CC1
InChIInChI=1S/C21H25FN6O5/c1-21(2)16-13(11-27(21)19(30)31)17(24-28(16)20(32)33)23-18(29)12-5-4-6-14(22)15(12)26-9-7-25(3)8-10-26/h4-6H,7-11H2,1-3H3,(H,30,31)(H,32,33)(H,23,24,29)
InChIKeyDXVUHUSKOAYILN-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.28
Rot. Bonds3

About 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid

3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid (PubChem CID 91044143) has the molecular formula C21H25FN6O5 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid.

Molecular Properties

Compound Name3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
PubChem CID91044143
Molecular FormulaC21H25FN6O5
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC Name3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
SMILESCN1CCN(c2c(F)cccc2C(=O)Nc2nn(C(=O)O)c3c2CN(C(=O)O)C3(C)C)CC1
InChIInChI=1S/C21H25FN6O5/c1-21(2)16-13(11-27(21)19(30)31)17(24-28(16)20(32)33)23-18(29)12-5-4-6-14(22)15(12)26-9-7-25(3)8-10-26/h4-6H,7-11H2,1-3H3,(H,30,31)(H,32,33)(H,23,24,29)
InChIKeyDXVUHUSKOAYILN-UHFFFAOYSA-N
XLogP2.28
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid with MolForge

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Related Compounds

2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzamide
CID 113040220
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylic acid
CID 91506997
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
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
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
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
[5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate
CID 87534237
3-[(2-fluorobenzoyl)amino]furo[3,2-c]pyrazole-1,5-dicarboxylic acid
CID 90955262
ethyl 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 59333968
1-(2-bromo-6-fluorophenyl)-4-methylpiperazine
CID 139569555
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The IUPAC name of 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid (CID 91044143) is 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid.
What is the SMILES notation for 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The canonical SMILES for 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid is CN1CCN(c2c(F)cccc2C(=O)Nc2nn(C(=O)O)c3c2CN(C(=O)O)C3(C)C)CC1.
What is the InChIKey of 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The InChIKey is DXVUHUSKOAYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O5/c1-21(2)16-13(11-27(21)19(30)31)17(24-28(16)20(32)33)23-18(29)12-5-4-6-14(22)15(12)26-9-7-25(3)8-10-26/h4-6H,7-11H2,1-3H3,(H,30,31)(H,32,33)(H,23,24,29).
What are the key properties of 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid has a molecular weight of 460.47 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(4-methylpiperazin-1-yl)benzoyl]amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid is sourced from PubChem (CID 91044143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).