1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone

C17H11F4N3O3S2 — CID 158967087

IUPAC1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC(F)(F)F)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1
InChIInChI=1S/C17H11F4N3O3S2/c18-11-4-10(5-22-6-11)16-23-7-15(28-16)13-3-1-2-12(24-13)14(25)8-29(26,27)9-17(19,20)21/h1-7H,8-9H2
InChIKeyJNIOGURYMOOOEE-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.57
Rot. Bonds6

About 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone

1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone (PubChem CID 158967087) has the molecular formula C17H11F4N3O3S2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone
PubChem CID158967087
Molecular FormulaC17H11F4N3O3S2
Molecular Weight445.42 g/mol
Exact Mass445.02
IUPAC Name1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC(F)(F)F)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1
InChIInChI=1S/C17H11F4N3O3S2/c18-11-4-10(5-22-6-11)16-23-7-15(28-16)13-3-1-2-12(24-13)14(25)8-29(26,27)9-17(19,20)21/h1-7H,8-9H2
InChIKeyJNIOGURYMOOOEE-UHFFFAOYSA-N
XLogP3.57
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone?
The IUPAC name of 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone (CID 158967087) is 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone.
What is the SMILES notation for 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone?
The canonical SMILES for 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone is O=C(CS(=O)(=O)CC(F)(F)F)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1.
What is the InChIKey of 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone?
The InChIKey is JNIOGURYMOOOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3S2/c18-11-4-10(5-22-6-11)16-23-7-15(28-16)13-3-1-2-12(24-13)14(25)8-29(26,27)9-17(19,20)21/h1-7H,8-9H2.
What are the key properties of 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone?
1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone has a molecular weight of 445.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethylsulfonyl)ethanone is sourced from PubChem (CID 158967087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).