methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C21H21F3N4O4 — CID 121364952

IUPACmethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-16(13(19(30)32-3)10-15(12)27-28)26-18(29)14-5-4-6-17(25-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,26,29)
InChIKeyUDVPBZCQGNVPHN-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 121364952) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID121364952
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-16(13(19(30)32-3)10-15(12)27-28)26-18(29)14-5-4-6-17(25-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,26,29)
InChIKeyUDVPBZCQGNVPHN-UHFFFAOYSA-N
XLogP3.65
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-hydroxy-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137199891
ethyl 2-[2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-6-yl]oxyacetate
CID 162566837
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568000
N-[2-(2-hydroxyethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129283862
methyl 2-(3,3-dichloro-3-hydroxypropyl)-5-[[6-(difluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 121371008
ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 145389022
methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377327
N-[2-(2-methoxyethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 150263020
N-[6-(2-hydroxypropan-2-yl)-2-(oxetan-3-ylmethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364946
N-[6-(2-hydroxypropan-2-yl)-2-(3-methylsulfonylpropyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364969
3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate
CID 154976393
methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 121364952) is methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is UDVPBZCQGNVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-20(2,31)7-8-28-11-12-9-16(13(19(30)32-3)10-15(12)27-28)26-18(29)14-5-4-6-17(25-14)21(22,23)24/h4-6,9-11,31H,7-8H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 121364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).