N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide

C25H25F3N4O6S — CID 142428758

IUPACN-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
SMILESCOCCS(=O)(=O)N1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C25H25F3N4O6S/c1-30(17-6-7-21-22(13-17)38-15-37-21)24(33)16-4-3-5-18(12-16)32-20-8-9-31(39(34,35)11-10-36-2)14-19(20)23(29-32)25(26,27)28/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyWYKLRLZDBFFUNG-UHFFFAOYSA-N
MW566.56 g/mol
LogP3.23
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide

N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide (PubChem CID 142428758) has the molecular formula C25H25F3N4O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
PubChem CID142428758
Molecular FormulaC25H25F3N4O6S
Molecular Weight566.56 g/mol
Exact Mass566.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
SMILESCOCCS(=O)(=O)N1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C25H25F3N4O6S/c1-30(17-6-7-21-22(13-17)38-15-37-21)24(33)16-4-3-5-18(12-16)32-20-8-9-31(39(34,35)11-10-36-2)14-19(20)23(29-32)25(26,27)28/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyWYKLRLZDBFFUNG-UHFFFAOYSA-N
XLogP3.23
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(trifluoromethyl)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 142428743
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587
methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate
CID 142428721
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
CID 153306406
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
tert-butyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 142428854
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428953
N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
CID 153306424
ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate
CID 142428924
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide (CID 142428758) is N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide is COCCS(=O)(=O)N1CCc2c(c(C(F)(F)F)nn2-c2cccc(C(=O)N(C)c3ccc4c(c3)OCO4)c2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide?
The InChIKey is WYKLRLZDBFFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6S/c1-30(17-6-7-21-22(13-17)38-15-37-21)24(33)16-4-3-5-18(12-16)32-20-8-9-31(39(34,35)11-10-36-2)14-19(20)23(29-32)25(26,27)28/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide?
N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide has a molecular weight of 566.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 142428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).