3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

C22H17F2N3O2S — CID 72628136

IUPAC3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12
InChIInChI=1S/C22H17F2N3O2S/c1-29-21-16(22(28)25-12-15-3-2-10-30-15)7-9-19-20(21)18(26-27-19)8-5-13-4-6-14(23)11-17(13)24/h2-11H,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyMKTUWRNEWTVJTG-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.01
Rot. Bonds6

About 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 72628136) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID72628136
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Name3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12
InChIInChI=1S/C22H17F2N3O2S/c1-29-21-16(22(28)25-12-15-3-2-10-30-15)7-9-19-20(21)18(26-27-19)8-5-13-4-6-14(23)11-17(13)24/h2-11H,12H2,1H3,(H,25,28)(H,26,27)
InChIKeyMKTUWRNEWTVJTG-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopentyl(thiophen-3-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 89971805
N-[1-(3-methoxyphenyl)ethyl]-4-methyl-5-(3-methyl-2H-indazol-5-yl)thiophene-2-carboxamide
CID 49830589
2-(difluoromethoxy)-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]benzamide
CID 156574627
N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 156574629
3-(4-fluoro-2-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 49790078
N-benzyl-6-methoxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630335
N-[[3-(3-methoxythiophen-2-yl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574886
N-[[3-(2-methylthiophen-3-yl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574962
N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-3-methoxybenzamide
CID 22260651
N-[[3-(3-fluorophenyl)-4-methoxy-1H-indazol-5-yl]methyl]-3-methoxybenzamide
CID 22260674
N-[[3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-yl]methyl]-2-methoxybenzamide
CID 22260762
3-fluoro-N-[[3-(3-fluorophenyl)-6-methoxy-1H-indazol-5-yl]methyl]benzamide
CID 22260937

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (CID 72628136) is 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2cccs2)ccc2[nH]nc(C=Cc3ccc(F)cc3F)c12.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is MKTUWRNEWTVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-29-21-16(22(28)25-12-15-3-2-10-30-15)7-9-19-20(21)18(26-27-19)8-5-13-4-6-14(23)11-17(13)24/h2-11H,12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 72628136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).