N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide

C26H23F3N4O4S — CID 161244288

IUPACN,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CC(=O)Cn2cc3cc(CC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)c1
InChIInChI=1S/C26H23F3N4O4S/c1-32(2)38(36,37)21-6-3-5-17(13-21)12-20(34)16-33-15-19-11-18(9-10-22(19)31-33)14-24(35)23-7-4-8-25(30-23)26(27,28)29/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyVAKQJQMPLAAGQE-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.94
Rot. Bonds9

About N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide

N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide (PubChem CID 161244288) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide
PubChem CID161244288
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC NameN,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CC(=O)Cn2cc3cc(CC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)c1
InChIInChI=1S/C26H23F3N4O4S/c1-32(2)38(36,37)21-6-3-5-17(13-21)12-20(34)16-33-15-19-11-18(9-10-22(19)31-33)14-24(35)23-7-4-8-25(30-23)26(27,28)29/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyVAKQJQMPLAAGQE-UHFFFAOYSA-N
XLogP3.94
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Relacorilant
CID 73051463
Dazucorilant
CID 72192163
[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547740
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547975
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 72548214
[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 72548216
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methylpyridin-2-yl)methanone
CID 72548678
(R)-(1-(4-fluorophenyl)-6-((4-fluorophenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(pyridin-2-yl)methanone
CID 72548922
[(4aR)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72548925
[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72549154
[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72549624
[(4aR)-1-(4-fluorophenyl)-6-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72549625

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide (CID 161244288) is N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CC(=O)Cn2cc3cc(CC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)c1.
What is the InChIKey of N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide?
The InChIKey is VAKQJQMPLAAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-32(2)38(36,37)21-6-3-5-17(13-21)12-20(34)16-33-15-19-11-18(9-10-22(19)31-33)14-24(35)23-7-4-8-25(30-23)26(27,28)29/h3-11,13,15H,12,14,16H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide?
N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide has a molecular weight of 544.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 161244288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).