6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one

C21H18F3N3O3S2 — CID 141458017

IUPAC6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one
SMILESCC(C)Cc1cc(-c2nc(-c3ccc4c(c3)NC(=O)C4S(=O)(=O)C(F)(F)F)cs2)ccn1
InChIInChI=1S/C21H18F3N3O3S2/c1-11(2)7-14-8-13(5-6-25-14)20-27-17(10-31-20)12-3-4-15-16(9-12)26-19(28)18(15)32(29,30)21(22,23)24/h3-6,8-11,18H,7H2,1-2H3,(H,26,28)
InChIKeyIQZGBXGTDKKVEH-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.00
Rot. Bonds5

About 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one

6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one (PubChem CID 141458017) has the molecular formula C21H18F3N3O3S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one
PubChem CID141458017
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.52 g/mol
Exact Mass481.07
IUPAC Name6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one
SMILESCC(C)Cc1cc(-c2nc(-c3ccc4c(c3)NC(=O)C4S(=O)(=O)C(F)(F)F)cs2)ccn1
InChIInChI=1S/C21H18F3N3O3S2/c1-11(2)7-14-8-13(5-6-25-14)20-27-17(10-31-20)12-3-4-15-16(9-12)26-19(28)18(15)32(29,30)21(22,23)24/h3-6,8-11,18H,7H2,1-2H3,(H,26,28)
InChIKeyIQZGBXGTDKKVEH-UHFFFAOYSA-N
XLogP5.00
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one?
The IUPAC name of 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one (CID 141458017) is 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one is CC(C)Cc1cc(-c2nc(-c3ccc4c(c3)NC(=O)C4S(=O)(=O)C(F)(F)F)cs2)ccn1.
What is the InChIKey of 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one?
The InChIKey is IQZGBXGTDKKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S2/c1-11(2)7-14-8-13(5-6-25-14)20-27-17(10-31-20)12-3-4-15-16(9-12)26-19(28)18(15)32(29,30)21(22,23)24/h3-6,8-11,18H,7H2,1-2H3,(H,26,28).
What are the key properties of 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one?
6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one has a molecular weight of 481.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 141458017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).