N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide

C23H17F6N5O3S2 — CID 86608058

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1cnc(C#Cc2cnn3c(C(F)(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1
InChIInChI=1S/C23H17F6N5O3S2/c1-21(2,12-35)33-39(36,37)19-11-30-18(38-19)7-6-14-10-31-34-17(23(27,28)29)9-16(32-20(14)34)13-4-3-5-15(8-13)22(24,25)26/h3-5,8-11,33,35H,12H2,1-2H3
InChIKeyOVXKFMITHUCALC-UHFFFAOYSA-N
MW589.54 g/mol
LogP4.34
Rot. Bonds5

About N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide (PubChem CID 86608058) has the molecular formula C23H17F6N5O3S2 and a molecular weight of 589.54 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide
PubChem CID86608058
Molecular FormulaC23H17F6N5O3S2
Molecular Weight589.54 g/mol
Exact Mass589.07
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1cnc(C#Cc2cnn3c(C(F)(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1
InChIInChI=1S/C23H17F6N5O3S2/c1-21(2,12-35)33-39(36,37)19-11-30-18(38-19)7-6-14-10-31-34-17(23(27,28)29)9-16(32-20(14)34)13-4-3-5-15(8-13)22(24,25)26/h3-5,8-11,33,35H,12H2,1-2H3
InChIKeyOVXKFMITHUCALC-UHFFFAOYSA-N
XLogP4.34
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide (CID 86608058) is N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide is CC(C)(CO)NS(=O)(=O)c1cnc(C#Cc2cnn3c(C(F)(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is OVXKFMITHUCALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O3S2/c1-21(2,12-35)33-39(36,37)19-11-30-18(38-19)7-6-14-10-31-34-17(23(27,28)29)9-16(32-20(14)34)13-4-3-5-15(8-13)22(24,25)26/h3-5,8-11,33,35H,12H2,1-2H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 589.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[7-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 86608058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).