3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

C22H26F3N5O3S — CID 118470093

IUPAC3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C22H26F3N5O3S/c1-14-4-5-17(34(32,33)29-7-6-21(2,3)31)9-18(14)15-8-19(20(26)27-10-15)16-11-28-30(12-16)13-22(23,24)25/h4-5,8-12,29,31H,6-7,13H2,1-3H3,(H2,26,27)
InChIKeyADFBGHLIVBZYKW-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.50
Rot. Bonds8

About 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide

3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 118470093) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID118470093
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C22H26F3N5O3S/c1-14-4-5-17(34(32,33)29-7-6-21(2,3)31)9-18(14)15-8-19(20(26)27-10-15)16-11-28-30(12-16)13-22(23,24)25/h4-5,8-12,29,31H,6-7,13H2,1-3H3,(H2,26,27)
InChIKeyADFBGHLIVBZYKW-UHFFFAOYSA-N
XLogP3.50
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylpyridin-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 90286007
US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 61
CID 118470391
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
N-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 145974778
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164609660
3-[6-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164617956
3-[5-amino-6-(3-methylpyrazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 164628355
US10112926, Example 34
CID 118470187

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 118470093) is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(CC(F)(F)F)c2)c1.
What is the InChIKey of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is ADFBGHLIVBZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-14-4-5-17(34(32,33)29-7-6-21(2,3)31)9-18(14)15-8-19(20(26)27-10-15)16-11-28-30(12-16)13-22(23,24)25/h4-5,8-12,29,31H,6-7,13H2,1-3H3,(H2,26,27).
What are the key properties of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 497.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).