2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide

C16H13F4N3O2S — CID 130284428

IUPAC2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide
SMILESCn1nc(C(F)(F)F)cc1COc1cc(F)c2c(CC(N)=O)csc2c1
InChIInChI=1S/C16H13F4N3O2S/c1-23-9(3-13(22-23)16(18,19)20)6-25-10-4-11(17)15-8(2-14(21)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H2,21,24)
InChIKeyGEICYJQVBVDZQV-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide

2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide (PubChem CID 130284428) has the molecular formula C16H13F4N3O2S and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide
PubChem CID130284428
Molecular FormulaC16H13F4N3O2S
Molecular Weight387.36 g/mol
Exact Mass387.07
IUPAC Name2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide
SMILESCn1nc(C(F)(F)F)cc1COc1cc(F)c2c(CC(N)=O)csc2c1
InChIInChI=1S/C16H13F4N3O2S/c1-23-9(3-13(22-23)16(18,19)20)6-25-10-4-11(17)15-8(2-14(21)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H2,21,24)
InChIKeyGEICYJQVBVDZQV-UHFFFAOYSA-N
XLogP3.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide?
The IUPAC name of 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide (CID 130284428) is 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide.
What is the SMILES notation for 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide?
The canonical SMILES for 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide is Cn1nc(C(F)(F)F)cc1COc1cc(F)c2c(CC(N)=O)csc2c1.
What is the InChIKey of 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide?
The InChIKey is GEICYJQVBVDZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2S/c1-23-9(3-13(22-23)16(18,19)20)6-25-10-4-11(17)15-8(2-14(21)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H2,21,24).
What are the key properties of 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide?
2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide has a molecular weight of 387.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetamide is sourced from PubChem (CID 130284428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).