2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol

C25H26FN3O4 — CID 156725185

IUPAC2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol
SMILESCOc1ccc(CC(O)O)c(OCc2nn(C)c3ccc(-c4cccc(CN)c4F)cc23)c1
InChIInChI=1S/C25H26FN3O4/c1-29-22-9-7-15(19-5-3-4-17(13-27)25(19)26)10-20(22)21(28-29)14-33-23-12-18(32-2)8-6-16(23)11-24(30)31/h3-10,12,24,30-31H,11,13-14,27H2,1-2H3
InChIKeyAKZFVNZDCAUPHP-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.28
Rot. Bonds8

About 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol

2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol (PubChem CID 156725185) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol
PubChem CID156725185
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol
SMILESCOc1ccc(CC(O)O)c(OCc2nn(C)c3ccc(-c4cccc(CN)c4F)cc23)c1
InChIInChI=1S/C25H26FN3O4/c1-29-22-9-7-15(19-5-3-4-17(13-27)25(19)26)10-20(22)21(28-29)14-33-23-12-18(32-2)8-6-16(23)11-24(30)31/h3-10,12,24,30-31H,11,13-14,27H2,1-2H3
InChIKeyAKZFVNZDCAUPHP-UHFFFAOYSA-N
XLogP3.28
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol 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 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol?
The IUPAC name of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol (CID 156725185) is 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol?
The canonical SMILES for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol is COc1ccc(CC(O)O)c(OCc2nn(C)c3ccc(-c4cccc(CN)c4F)cc23)c1.
What is the InChIKey of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol?
The InChIKey is AKZFVNZDCAUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-29-22-9-7-15(19-5-3-4-17(13-27)25(19)26)10-20(22)21(28-29)14-33-23-12-18(32-2)8-6-16(23)11-24(30)31/h3-10,12,24,30-31H,11,13-14,27H2,1-2H3.
What are the key properties of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol?
2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol has a molecular weight of 451.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-3-yl]methoxy]-4-methoxyphenyl]ethane-1,1-diol is sourced from PubChem (CID 156725185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).