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

C23H15F5N4O2S — CID 11851716

IUPAC5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cc1S(N)(=O)=O
InChIInChI=1S/C23H15F5N4O2S/c1-13-2-3-14(10-20(13)35(29,33)34)4-5-16-12-30-32-19(21(24)25)11-18(31-22(16)32)15-6-8-17(9-7-15)23(26,27)28/h2-3,6-12,21H,1H3,(H2,29,33,34)
InChIKeyWHHSQYWRRKRDTA-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.71
Rot. Bonds3

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

5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide (PubChem CID 11851716) has the molecular formula C23H15F5N4O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide
PubChem CID11851716
Molecular FormulaC23H15F5N4O2S
Molecular Weight506.46 g/mol
Exact Mass506.08
IUPAC Name5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cc1S(N)(=O)=O
InChIInChI=1S/C23H15F5N4O2S/c1-13-2-3-14(10-20(13)35(29,33)34)4-5-16-12-30-32-19(21(24)25)11-18(31-22(16)32)15-6-8-17(9-7-15)23(26,27)28/h2-3,6-12,21H,1H3,(H2,29,33,34)
InChIKeyWHHSQYWRRKRDTA-UHFFFAOYSA-N
XLogP4.71
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide (CID 11851716) is 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide is Cc1ccc(C#Cc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cc1S(N)(=O)=O.
What is the InChIKey of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide?
The InChIKey is WHHSQYWRRKRDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N4O2S/c1-13-2-3-14(10-20(13)35(29,33)34)4-5-16-12-30-32-19(21(24)25)11-18(31-22(16)32)15-6-8-17(9-7-15)23(26,27)28/h2-3,6-12,21H,1H3,(H2,29,33,34).
What are the key properties of 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide?
5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide has a molecular weight of 506.46 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11851716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).