3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C29H25FN4O4 — CID 25174103

IUPAC3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC
InChIInChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)
InChIKeyGYQLVKWGHKBDMP-UHFFFAOYSA-N
MW512.54 g/mol
LogP6.19
Rot. Bonds8

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

3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 25174103) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID25174103
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC
InChIInChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)
InChIKeyGYQLVKWGHKBDMP-UHFFFAOYSA-N
XLogP6.19
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 25174103) is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC.
What is the InChIKey of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is GYQLVKWGHKBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35).
What are the key properties of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 512.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 25174103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).