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

C26H21F6N5O2S — CID 87236438

IUPAC2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
SMILESCN(C)CCc1c(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cccc1S(N)(=O)=O
InChIInChI=1S/C26H21F6N5O2S/c1-36(2)13-12-20-16(4-3-5-22(20)40(33,38)39)6-7-18-15-34-37-23(26(30,31)32)14-21(35-24(18)37)17-8-10-19(11-9-17)25(27,28)29/h3-5,8-11,14-15H,12-13H2,1-2H3,(H2,33,38,39)
InChIKeyFQUDSOACOPUQEW-UHFFFAOYSA-N
MW581.54 g/mol
LogP4.59
Rot. Bonds5

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

2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide (PubChem CID 87236438) has the molecular formula C26H21F6N5O2S and a molecular weight of 581.54 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
PubChem CID87236438
Molecular FormulaC26H21F6N5O2S
Molecular Weight581.54 g/mol
Exact Mass581.13
IUPAC Name2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
SMILESCN(C)CCc1c(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cccc1S(N)(=O)=O
InChIInChI=1S/C26H21F6N5O2S/c1-36(2)13-12-20-16(4-3-5-22(20)40(33,38)39)6-7-18-15-34-37-23(26(30,31)32)14-21(35-24(18)37)17-8-10-19(11-9-17)25(27,28)29/h3-5,8-11,14-15H,12-13H2,1-2H3,(H2,33,38,39)
InChIKeyFQUDSOACOPUQEW-UHFFFAOYSA-N
XLogP4.59
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide (CID 87236438) is 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide is CN(C)CCc1c(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cccc1S(N)(=O)=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The InChIKey is FQUDSOACOPUQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O2S/c1-36(2)13-12-20-16(4-3-5-22(20)40(33,38)39)6-7-18-15-34-37-23(26(30,31)32)14-21(35-24(18)37)17-8-10-19(11-9-17)25(27,28)29/h3-5,8-11,14-15H,12-13H2,1-2H3,(H2,33,38,39).
What are the key properties of 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide has a molecular weight of 581.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 87236438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).