3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide

C21H25F3N6O3S — CID 135134248

IUPAC3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(C)O)cc1-c1cnc(N)c(-c2cnn(C(F)C(F)F)c2)n1
InChIInChI=1S/C21H25F3N6O3S/c1-11-4-5-15(34(32,33)29-12(2)6-13(3)31)7-16(11)17-9-26-21(25)18(28-17)14-8-27-30(10-14)20(24)19(22)23/h4-5,7-10,12-13,19-20,29,31H,6H2,1-3H3,(H2,25,26)
InChIKeyZXADVBBTCAWADO-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.07
Rot. Bonds9

About 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide

3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 135134248) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide
PubChem CID135134248
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(C)O)cc1-c1cnc(N)c(-c2cnn(C(F)C(F)F)c2)n1
InChIInChI=1S/C21H25F3N6O3S/c1-11-4-5-15(34(32,33)29-12(2)6-13(3)31)7-16(11)17-9-26-21(25)18(28-17)14-8-27-30(10-14)20(24)19(22)23/h4-5,7-10,12-13,19-20,29,31H,6H2,1-3H3,(H2,25,26)
InChIKeyZXADVBBTCAWADO-UHFFFAOYSA-N
XLogP3.07
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
CID 161344874
3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470462
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2R)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 126570018
3-[5-amino-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 135134432
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 126570064
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470885
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide
CID 155210292
2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90326411
2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 151027623
[4-[[3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
CID 155210361
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 126569996

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide (CID 135134248) is 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)CC(C)O)cc1-c1cnc(N)c(-c2cnn(C(F)C(F)F)c2)n1.
What is the InChIKey of 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is ZXADVBBTCAWADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-11-4-5-15(34(32,33)29-12(2)6-13(3)31)7-16(11)17-9-26-21(25)18(28-17)14-8-27-30(10-14)20(24)19(22)23/h4-5,7-10,12-13,19-20,29,31H,6H2,1-3H3,(H2,25,26).
What are the key properties of 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide?
3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 498.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxypentan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135134248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).