5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

C24H20F5N5O2S2 — CID 67001015

IUPAC5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(C#Cc2cnn3c(C(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1
InChIInChI=1S/C24H20F5N5O2S2/c1-33(2)11-10-31-38(35,36)21-9-8-18(37-21)7-6-16-14-30-34-20(22(25)26)13-19(32-23(16)34)15-4-3-5-17(12-15)24(27,28)29/h3-5,8-9,12-14,22,31H,10-11H2,1-2H3
InChIKeyNJGFWPZMESHNBG-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.65
Rot. Bonds7

About 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (PubChem CID 67001015) has the molecular formula C24H20F5N5O2S2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
PubChem CID67001015
Molecular FormulaC24H20F5N5O2S2
Molecular Weight569.58 g/mol
Exact Mass569.10
IUPAC Name5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(C#Cc2cnn3c(C(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1
InChIInChI=1S/C24H20F5N5O2S2/c1-33(2)11-10-31-38(35,36)21-9-8-18(37-21)7-6-16-14-30-34-20(22(25)26)13-19(32-23(16)34)15-4-3-5-17(12-15)24(27,28)29/h3-5,8-9,12-14,22,31H,10-11H2,1-2H3
InChIKeyNJGFWPZMESHNBG-UHFFFAOYSA-N
XLogP4.65
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (CID 67001015) is 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is CN(C)CCNS(=O)(=O)c1ccc(C#Cc2cnn3c(C(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1.
What is the InChIKey of 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The InChIKey is NJGFWPZMESHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O2S2/c1-33(2)11-10-31-38(35,36)21-9-8-18(37-21)7-6-16-14-30-34-20(22(25)26)13-19(32-23(16)34)15-4-3-5-17(12-15)24(27,28)29/h3-5,8-9,12-14,22,31H,10-11H2,1-2H3.
What are the key properties of 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide has a molecular weight of 569.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67001015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).