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

C21H24F3N5O4S — CID 118470187

IUPAC3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C21H24F3N5O4S/c1-13-4-5-16(34(31,32)28-33-12-20(2,3)30)7-17(13)14-6-18(19(25)26-8-14)15-9-27-29(10-15)11-21(22,23)24/h4-10,28,30H,11-12H2,1-3H3,(H2,25,26)
InChIKeyCREIFIKGPUXHPD-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.05
Rot. Bonds8

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

3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (PubChem CID 118470187) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
PubChem CID118470187
Molecular FormulaC21H24F3N5O4S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C21H24F3N5O4S/c1-13-4-5-16(34(31,32)28-33-12-20(2,3)30)7-17(13)14-6-18(19(25)26-8-14)15-9-27-29(10-15)11-21(22,23)24/h4-10,28,30H,11-12H2,1-3H3,(H2,25,26)
InChIKeyCREIFIKGPUXHPD-UHFFFAOYSA-N
XLogP3.05
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10112926, Example 60
CID 118470060
US10112926, Example 4.4
CID 118470198
US10112926, Example 61
CID 118470391
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 126577433
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 3
CID 118470093
US10112926, Example 1
CID 118470282
US10112926, Example 4.2
CID 118470304
US10112926, Example 2
CID 118469996
US10112926, Example 102
CID 118469999

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (CID 118470187) is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NOCC(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-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The InChIKey is CREIFIKGPUXHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c1-13-4-5-16(34(31,32)28-33-12-20(2,3)30)7-17(13)14-6-18(19(25)26-8-14)15-9-27-29(10-15)11-21(22,23)24/h4-10,28,30H,11-12H2,1-3H3,(H2,25,26).
What are the key properties of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide has a molecular weight of 499.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).