N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide

C28H23F3N6O4S — CID 20760229

IUPACN-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide
SMILESCc1nn(-c2cccc(/C(N)=N/C(=O)C(F)(F)F)c2)c2c1CCN(c1ccc(-c3ccccc3S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C28H23F3N6O4S/c1-16-21-13-14-36(19-11-9-17(10-12-19)22-7-2-3-8-23(22)42(33,40)41)26(38)24(21)37(35-16)20-6-4-5-18(15-20)25(32)34-27(39)28(29,30)31/h2-12,15H,13-14H2,1H3,(H2,32,34,39)(H2,33,40,41)
InChIKeyXMBIINOKXIGXJF-UHFFFAOYSA-N
MW596.59 g/mol
LogP3.49
Rot. Bonds5

About N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide

N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide (PubChem CID 20760229) has the molecular formula C28H23F3N6O4S and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide
PubChem CID20760229
Molecular FormulaC28H23F3N6O4S
Molecular Weight596.59 g/mol
Exact Mass596.15
IUPAC NameN-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide
SMILESCc1nn(-c2cccc(/C(N)=N/C(=O)C(F)(F)F)c2)c2c1CCN(c1ccc(-c3ccccc3S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C28H23F3N6O4S/c1-16-21-13-14-36(19-11-9-17(10-12-19)22-7-2-3-8-23(22)42(33,40)41)26(38)24(21)37(35-16)20-6-4-5-18(15-20)25(32)34-27(39)28(29,30)31/h2-12,15H,13-14H2,1H3,(H2,32,34,39)(H2,33,40,41)
InChIKeyXMBIINOKXIGXJF-UHFFFAOYSA-N
XLogP3.49
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide (CID 20760229) is N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide is Cc1nn(-c2cccc(/C(N)=N/C(=O)C(F)(F)F)c2)c2c1CCN(c1ccc(-c3ccccc3S(N)(=O)=O)cc1)C2=O.
What is the InChIKey of N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide?
The InChIKey is XMBIINOKXIGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O4S/c1-16-21-13-14-36(19-11-9-17(10-12-19)22-7-2-3-8-23(22)42(33,40)41)26(38)24(21)37(35-16)20-6-4-5-18(15-20)25(32)34-27(39)28(29,30)31/h2-12,15H,13-14H2,1H3,(H2,32,34,39)(H2,33,40,41).
What are the key properties of N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide?
N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide has a molecular weight of 596.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-[3-methyl-7-oxo-6-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20760229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).