3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride

C24H21ClF3N7O2S2 — CID 90388148

IUPAC3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
SMILESCl.Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn(C3CNC3)n2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C24H20F3N7O2S2.ClH/c1-33-12-20(18-5-3-16(9-22(18)33)38(35,36)32-23-29-13-30-37-23)17-4-2-14(24(25,26)27)8-19(17)21-6-7-34(31-21)15-10-28-11-15;/h2-9,12-13,15,28H,10-11H2,1H3,(H,29,30,32);1H
InChIKeySFVAJIDPJQQVIK-UHFFFAOYSA-N
MW596.06 g/mol
LogP4.95
Rot. Bonds6

About 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride

3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride (PubChem CID 90388148) has the molecular formula C24H21ClF3N7O2S2 and a molecular weight of 596.06 g/mol. Its IUPAC name is 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
PubChem CID90388148
Molecular FormulaC24H21ClF3N7O2S2
Molecular Weight596.06 g/mol
Exact Mass595.08
IUPAC Name3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
SMILESCl.Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn(C3CNC3)n2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C24H20F3N7O2S2.ClH/c1-33-12-20(18-5-3-16(9-22(18)33)38(35,36)32-23-29-13-30-37-23)17-4-2-14(24(25,26)27)8-19(17)21-6-7-34(31-21)15-10-28-11-15;/h2-9,12-13,15,28H,10-11H2,1H3,(H,29,30,32);1H
InChIKeySFVAJIDPJQQVIK-UHFFFAOYSA-N
XLogP4.95
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.06
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The IUPAC name of 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride (CID 90388148) is 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride.
What is the SMILES notation for 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The canonical SMILES for 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride is Cl.Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn(C3CNC3)n2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The InChIKey is SFVAJIDPJQQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2S2.ClH/c1-33-12-20(18-5-3-16(9-22(18)33)38(35,36)32-23-29-13-30-37-23)17-4-2-14(24(25,26)27)8-19(17)21-6-7-34(31-21)15-10-28-11-15;/h2-9,12-13,15,28H,10-11H2,1H3,(H,29,30,32);1H.
What are the key properties of 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride has a molecular weight of 596.06 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 90388148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).