3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

C23H18F3N5O4S2 — CID 143484406

IUPAC3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32)
InChIKeyWZGSBQHTLHQANO-UHFFFAOYSA-N
MW549.56 g/mol
LogP3.74
Rot. Bonds6

About 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (PubChem CID 143484406) has the molecular formula C23H18F3N5O4S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
PubChem CID143484406
Molecular FormulaC23H18F3N5O4S2
Molecular Weight549.56 g/mol
Exact Mass549.08
IUPAC Name3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32)
InChIKeyWZGSBQHTLHQANO-UHFFFAOYSA-N
XLogP3.74
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 18549309
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 25110821
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-yl)benzamide
CID 17748379
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyrazin-2-yl)benzamide
CID 52946747
N-{4-Methyl-3-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-(methylsulphonyl)-5-(pentafluoro-lambda6-sulphanyl)benzamide
CID 89700328
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045964
3-(dimethylsulfamoyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
CID 3906586
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-2-yl)benzamide
CID 50899467
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
CID 118045525
N-[4-[6-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pyridin-3-yl]pyridin-2-yl]acetamide
CID 118249401
N-[4-[4,6-dimethyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]pyridin-3-yl]pyridin-2-yl]acetamide
CID 118302659
2-methyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2998575

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The IUPAC name of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (CID 143484406) is 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is CS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The InChIKey is WZGSBQHTLHQANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32).
What are the key properties of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 143484406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).