N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C22H17F2N3O2S — CID 68936634

IUPACN-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C=Cc2n[nH]c3cc(F)c(NC(=O)Cc4cccs4)cc23)cc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-21-7-5-13(9-17(21)24)4-6-18-15-11-20(16(23)12-19(15)27-26-18)25-22(28)10-14-3-2-8-30-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyWEZCRBHUMNDBRB-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.26
Rot. Bonds6

About N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 68936634) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID68936634
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC NameN-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C=Cc2n[nH]c3cc(F)c(NC(=O)Cc4cccs4)cc23)cc1F
InChIInChI=1S/C22H17F2N3O2S/c1-29-21-7-5-13(9-17(21)24)4-6-18-15-11-20(16(23)12-19(15)27-26-18)25-22(28)10-14-3-2-8-30-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyWEZCRBHUMNDBRB-UHFFFAOYSA-N
XLogP5.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 68936634) is N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is COc1ccc(C=Cc2n[nH]c3cc(F)c(NC(=O)Cc4cccs4)cc23)cc1F.
What is the InChIKey of N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is WEZCRBHUMNDBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-29-21-7-5-13(9-17(21)24)4-6-18-15-11-20(16(23)12-19(15)27-26-18)25-22(28)10-14-3-2-8-30-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 425.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 68936634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).