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

C33H34F3N5O5S — CID 58630178

IUPACN-[3-(dimethylamino)propyl]-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)NCCCN(C)C)c1
InChIInChI=1S/C33H34F3N5O5S/c1-39(2)18-7-17-37-31(42)26-20-23(46-3)14-15-27(26)41-29-25(30(38-41)33(34,35)36)16-19-40(32(29)43)22-12-10-21(11-13-22)24-8-5-6-9-28(24)47(4,44)45/h5-6,8-15,20H,7,16-19H2,1-4H3,(H,37,42)
InChIKeyFADBQLYXUTZHNW-UHFFFAOYSA-N
MW669.73 g/mol
LogP4.85
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630178) has the molecular formula C33H34F3N5O5S and a molecular weight of 669.73 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630178
Molecular FormulaC33H34F3N5O5S
Molecular Weight669.73 g/mol
Exact Mass669.22
IUPAC NameN-[3-(dimethylamino)propyl]-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)NCCCN(C)C)c1
InChIInChI=1S/C33H34F3N5O5S/c1-39(2)18-7-17-37-31(42)26-20-23(46-3)14-15-27(26)41-29-25(30(38-41)33(34,35)36)16-19-40(32(29)43)22-12-10-21(11-13-22)24-8-5-6-9-28(24)47(4,44)45/h5-6,8-15,20H,7,16-19H2,1-4H3,(H,37,42)
InChIKeyFADBQLYXUTZHNW-UHFFFAOYSA-N
XLogP4.85
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2'-Methanesulfonyl-biphenyl-4-yl)-7-oxo-3-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[3,4-c]pyridin-1-yl]-5-methoxy-benzamide
CID 23646185
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}-5-methoxybenzene-1-sulfonamide
CID 23646186
6-[4-(2-methanesulfonylphenyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646184
1-(2-amino-4-methoxyphenyl)-6-[4-(2-methanesulfonylphenyl)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646187
Pyrazolo[4,3-d]pyrimidindione 13
CID 9893238
1-(4-Methoxyphenyl)-6-[4-(2-methylsulfonylpropan-2-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59020154
6-[4-[1-(Dimethylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 69516998
N-arylpyrazole carboxamide 3
CID 11330048
N-arylpyrazole carboxamide 12
CID 23646166
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11307532
1-[2-(aminomethyl)-4-methoxyphenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11387451
1-(4-methoxyphenyl)-6-(4-(1-(methylsulfonylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44581287

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630178) is N-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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)NCCCN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-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 FADBQLYXUTZHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5S/c1-39(2)18-7-17-37-31(42)26-20-23(46-3)14-15-27(26)41-29-25(30(38-41)33(34,35)36)16-19-40(32(29)43)22-12-10-21(11-13-22)24-8-5-6-9-28(24)47(4,44)45/h5-6,8-15,20H,7,16-19H2,1-4H3,(H,37,42).
What are the key properties of N-[3-(dimethylamino)propyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-[3-(dimethylamino)propyl]-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 669.73 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-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 58630178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).