3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide

C24H17F5N4O3S — CID 11852828

IUPAC3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1cccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C24H17F5N4O3S/c25-22(26)21-13-20(16-6-8-18(9-7-16)24(27,28)29)32-23-17(14-30-33(21)23)5-4-15-2-1-3-19(12-15)37(35,36)31-10-11-34/h1-3,6-9,12-14,22,31,34H,10-11H2
InChIKeyFWMGZKSAPQCHAJ-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.02
Rot. Bonds6

About 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide

3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 11852828) has the molecular formula C24H17F5N4O3S and a molecular weight of 536.48 g/mol. Its IUPAC name is 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID11852828
Molecular FormulaC24H17F5N4O3S
Molecular Weight536.48 g/mol
Exact Mass536.09
IUPAC Name3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1cccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1
InChIInChI=1S/C24H17F5N4O3S/c25-22(26)21-13-20(16-6-8-18(9-7-16)24(27,28)29)32-23-17(14-30-33(21)23)5-4-15-2-1-3-19(12-15)37(35,36)31-10-11-34/h1-3,6-9,12-14,22,31,34H,10-11H2
InChIKeyFWMGZKSAPQCHAJ-UHFFFAOYSA-N
XLogP4.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 11852828) is 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(NCCO)c1cccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1.
What is the InChIKey of 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is FWMGZKSAPQCHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N4O3S/c25-22(26)21-13-20(16-6-8-18(9-7-16)24(27,28)29)32-23-17(14-30-33(21)23)5-4-15-2-1-3-19(12-15)37(35,36)31-10-11-34/h1-3,6-9,12-14,22,31,34H,10-11H2.
What are the key properties of 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide?
3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 536.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 11852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).