N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide

C29H25FN4O3 — CID 71602719

IUPACN-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC
InChIInChI=1S/C29H25FN4O3/c1-3-37-27-14-12-22(17-28(27)36-2)33-29(35)19-7-6-8-23(16-19)34-26-13-11-21(15-20(26)18-31-34)32-25-10-5-4-9-24(25)30/h4-18,32H,3H2,1-2H3,(H,33,35)
InChIKeyYYMDLFSNIFIZLY-UHFFFAOYSA-N
MW496.54 g/mol
LogP6.57
Rot. Bonds8

About N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide

N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide (PubChem CID 71602719) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide
PubChem CID71602719
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC NameN-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC
InChIInChI=1S/C29H25FN4O3/c1-3-37-27-14-12-22(17-28(27)36-2)33-29(35)19-7-6-8-23(16-19)34-26-13-11-21(15-20(26)18-31-34)32-25-10-5-4-9-24(25)30/h4-18,32H,3H2,1-2H3,(H,33,35)
InChIKeyYYMDLFSNIFIZLY-UHFFFAOYSA-N
XLogP6.57
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide?
The IUPAC name of N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide (CID 71602719) is N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide.
What is the SMILES notation for N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide?
The canonical SMILES for N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide is CCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC.
What is the InChIKey of N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide?
The InChIKey is YYMDLFSNIFIZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-3-37-27-14-12-22(17-28(27)36-2)33-29(35)19-7-6-8-23(16-19)34-26-13-11-21(15-20(26)18-31-34)32-25-10-5-4-9-24(25)30/h4-18,32H,3H2,1-2H3,(H,33,35).
What are the key properties of N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide?
N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide has a molecular weight of 496.54 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-methoxyphenyl)-3-[5-(2-fluoroanilino)indazol-1-yl]benzamide is sourced from PubChem (CID 71602719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).