methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate

C21H23F3N4O3 — CID 138638459

IUPACmethyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3/c1-20(2,30)7-8-28-17-10-15(19(29)31-3)16(9-13(17)11-26-28)25-12-14-5-4-6-18(27-14)21(22,23)24/h4-6,9-11,25,30H,7-8,12H2,1-3H3
InChIKeyNJFDWVBLNMDMGR-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.01
Rot. Bonds7

About methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate

methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate (PubChem CID 138638459) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate
PubChem CID138638459
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Namemethyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3/c1-20(2,30)7-8-28-17-10-15(19(29)31-3)16(9-13(17)11-26-28)25-12-14-5-4-6-18(27-14)21(22,23)24/h4-6,9-11,25,30H,7-8,12H2,1-3H3
InChIKeyNJFDWVBLNMDMGR-UHFFFAOYSA-N
XLogP4.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 145389022
methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 121364952
methyl 5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]-1-methylindazole-6-carboxylate
CID 172721526
2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
2,2-dimethyl-3-[6-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 171538306
methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
CID 118670636
N-[6-hydroxy-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137199891
tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate
CID 162753187
N-[1-(2-hydroxyethyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
CID 170238711
4-[6-methoxy-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde
CID 175693148
methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate
CID 126689589
N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]formamide
CID 144611139

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate?
The IUPAC name of methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate (CID 138638459) is methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate is COC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NCc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate?
The InChIKey is NJFDWVBLNMDMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-20(2,30)7-8-28-17-10-15(19(29)31-3)16(9-13(17)11-26-28)25-12-14-5-4-6-18(27-14)21(22,23)24/h4-6,9-11,25,30H,7-8,12H2,1-3H3.
What are the key properties of methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate?
methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate is sourced from PubChem (CID 138638459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).