4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide

C22H21FN6O2 — CID 72694921

IUPAC4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide
SMILES[11CH3]N1CCC(NC(=O)c2ccc(-n3[nH]c4c(nnc5c(F)cccc54)c3=O)cc2)CC1
InChIInChI=1S/C22H21FN6O2/c1-28-11-9-14(10-12-28)24-21(30)13-5-7-15(8-6-13)29-22(31)20-19(27-29)16-3-2-4-17(23)18(16)25-26-20/h2-8,14,27H,9-12H2,1H3,(H,24,30)/i1-1
InChIKeyVITCVIIOQDPPAD-BJUDXGSMSA-N
MW419.45 g/mol
LogP2.23
Rot. Bonds3

About 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide

4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide (PubChem CID 72694921) has the molecular formula C22H21FN6O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide
PubChem CID72694921
Molecular FormulaC22H21FN6O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide
SMILES[11CH3]N1CCC(NC(=O)c2ccc(-n3[nH]c4c(nnc5c(F)cccc54)c3=O)cc2)CC1
InChIInChI=1S/C22H21FN6O2/c1-28-11-9-14(10-12-28)24-21(30)13-5-7-15(8-6-13)29-22(31)20-19(27-29)16-3-2-4-17(23)18(16)25-26-20/h2-8,14,27H,9-12H2,1H3,(H,24,30)/i1-1
InChIKeyVITCVIIOQDPPAD-BJUDXGSMSA-N
XLogP2.23
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
CID 142939629
4-carbamothioyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373646
2-(4-fluorophenyl)-N-(4-methylcyclohexyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132415
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
4-acetamido-N-(1-methylpiperidin-4-yl)benzamide
CID 47114509
[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid
CID 140843225
N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691
3-formyl-N-(1-methylpiperidin-4-yl)benzamide
CID 90104631
N-cyclohexyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132495
1-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]piperidine-3-carboxamide
CID 138998650
N-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 47116639

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide (CID 72694921) is 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide is [11CH3]N1CCC(NC(=O)c2ccc(-n3[nH]c4c(nnc5c(F)cccc54)c3=O)cc2)CC1.
What is the InChIKey of 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide?
The InChIKey is VITCVIIOQDPPAD-BJUDXGSMSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-28-11-9-14(10-12-28)24-21(30)13-5-7-15(8-6-13)29-22(31)20-19(27-29)16-3-2-4-17(23)18(16)25-26-20/h2-8,14,27H,9-12H2,1H3,(H,24,30)/i1-1.
What are the key properties of 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide?
4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide has a molecular weight of 419.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)-N-(1-(111C)methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 72694921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).