ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C23H27F3N4O4 — CID 145389022

IUPACethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCC.COC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4.C2H6/c1-20(2,31)7-8-28-16-10-13(19(30)32-3)15(9-12(16)11-25-28)27-18(29)14-5-4-6-17(26-14)21(22,23)24;1-2/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29);1-2H3
InChIKeyHMBGHDFEQAZLOA-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.68
Rot. Bonds6

About ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 145389022) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID145389022
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Nameethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCC.COC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N4O4.C2H6/c1-20(2,31)7-8-28-16-10-13(19(30)32-3)15(9-12(16)11-25-28)27-18(29)14-5-4-6-17(26-14)21(22,23)24;1-2/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29);1-2H3
InChIKeyHMBGHDFEQAZLOA-UHFFFAOYSA-N
XLogP4.68
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate with MolForge

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Related Compounds

methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]indazole-6-carboxylate
CID 138638459
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
N-[6-hydroxy-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137199891
methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377327
N-[1-(2-hydroxyethyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
CID 170238711
N-[6-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138727771
ethyl 2-[2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-6-yl]oxyacetate
CID 162566837
methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480
6-[(Z)-2-amino-5-hydroxy-5-methylhex-1-enyl]-4-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyridine-3-carboxamide
CID 155186647
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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 145389022) is ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is CC.COC(=O)c1cc2c(cnn2CCC(C)(C)O)cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is HMBGHDFEQAZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4.C2H6/c1-20(2,31)7-8-28-16-10-13(19(30)32-3)15(9-12(16)11-25-28)27-18(29)14-5-4-6-17(26-14)21(22,23)24;1-2/h4-6,9-11,31H,7-8H2,1-3H3,(H,27,29);1-2H3.
What are the key properties of ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 145389022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).