ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C29H29FN4O4 — CID 67679665

IUPACethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(CF)cc(N5CCC(O)CC5)c4)c3)ccc12
InChIInChI=1S/C29H29FN4O4/c1-2-38-29(37)27-25-7-6-20(16-26(25)32-33-27)19-4-3-5-22(14-19)31-28(36)21-12-18(17-30)13-23(15-21)34-10-8-24(35)9-11-34/h3-7,12-16,24,35H,2,8-11,17H2,1H3,(H,31,36)(H,32,33)
InChIKeyGCOHGBUMZYMEJJ-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.09
Rot. Bonds7

About ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 67679665) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID67679665
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Nameethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(CF)cc(N5CCC(O)CC5)c4)c3)ccc12
InChIInChI=1S/C29H29FN4O4/c1-2-38-29(37)27-25-7-6-20(16-26(25)32-33-27)19-4-3-5-22(14-19)31-28(36)21-12-18(17-30)13-23(15-21)34-10-8-24(35)9-11-34/h3-7,12-16,24,35H,2,8-11,17H2,1H3,(H,31,36)(H,32,33)
InChIKeyGCOHGBUMZYMEJJ-UHFFFAOYSA-N
XLogP5.09
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 67679665) is ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cc(CF)cc(N5CCC(O)CC5)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is GCOHGBUMZYMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-2-38-29(37)27-25-7-6-20(16-26(25)32-33-27)19-4-3-5-22(14-19)31-28(36)21-12-18(17-30)13-23(15-21)34-10-8-24(35)9-11-34/h3-7,12-16,24,35H,2,8-11,17H2,1H3,(H,31,36)(H,32,33).
What are the key properties of ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 67679665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).