N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C36H32F3N5O5S — CID 58630057

IUPACN-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCNc2ccccc2)c1
InChIInChI=1S/C36H32F3N5O5S/c1-49-26-16-17-30(29(22-26)34(45)41-20-19-40-24-8-4-3-5-9-24)44-32-28(33(42-44)36(37,38)39)18-21-43(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,40H,18-21H2,1-2H3,(H,41,45)
InChIKeyVTKCCPSLDWOZSL-UHFFFAOYSA-N
MW703.74 g/mol
LogP6.01
Rot. Bonds10

About N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630057) has the molecular formula C36H32F3N5O5S and a molecular weight of 703.74 g/mol. Its IUPAC name is N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630057
Molecular FormulaC36H32F3N5O5S
Molecular Weight703.74 g/mol
Exact Mass703.21
IUPAC NameN-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCNc2ccccc2)c1
InChIInChI=1S/C36H32F3N5O5S/c1-49-26-16-17-30(29(22-26)34(45)41-20-19-40-24-8-4-3-5-9-24)44-32-28(33(42-44)36(37,38)39)18-21-43(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,40H,18-21H2,1-2H3,(H,41,45)
InChIKeyVTKCCPSLDWOZSL-UHFFFAOYSA-N
XLogP6.01
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630057) is N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCNc2ccccc2)c1.
What is the InChIKey of N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is VTKCCPSLDWOZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O5S/c1-49-26-16-17-30(29(22-26)34(45)41-20-19-40-24-8-4-3-5-9-24)44-32-28(33(42-44)36(37,38)39)18-21-43(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,40H,18-21H2,1-2H3,(H,41,45).
What are the key properties of N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 703.74 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).