ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid

C44H32F6N6O4 — CID 87301802

IUPACethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C23H18F3N3O2.C21H14F3N3O2/c1-2-31-22(30)17-10-16(11-27-12-17)19-7-4-8-21-20(19)14-29(28-21)13-15-5-3-6-18(9-15)23(24,25)26;22-21(23,24)16-4-1-3-13(7-16)11-27-12-18-17(5-2-6-19(18)26-27)14-8-15(20(28)29)10-25-9-14/h3-12,14H,2,13H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyAAKLBNKWCXUNLH-UHFFFAOYSA-N
MW822.77 g/mol
LogP10.21
Rot. Bonds9

About ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid

ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 87301802) has the molecular formula C44H32F6N6O4 and a molecular weight of 822.77 g/mol. Its IUPAC name is ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
PubChem CID87301802
Molecular FormulaC44H32F6N6O4
Molecular Weight822.77 g/mol
Exact Mass822.24
IUPAC Nameethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C23H18F3N3O2.C21H14F3N3O2/c1-2-31-22(30)17-10-16(11-27-12-17)19-7-4-8-21-20(19)14-29(28-21)13-15-5-3-6-18(9-15)23(24,25)26;22-21(23,24)16-4-1-3-13(7-16)11-27-12-18-17(5-2-6-19(18)26-27)14-8-15(20(28)29)10-25-9-14/h3-12,14H,2,13H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyAAKLBNKWCXUNLH-UHFFFAOYSA-N
XLogP10.21
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.77
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid (CID 87301802) is ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid is CCOC(=O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1cncc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is AAKLBNKWCXUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2.C21H14F3N3O2/c1-2-31-22(30)17-10-16(11-27-12-17)19-7-4-8-21-20(19)14-29(28-21)13-15-5-3-6-18(9-15)23(24,25)26;22-21(23,24)16-4-1-3-13(7-16)11-27-12-18-17(5-2-6-19(18)26-27)14-8-15(20(28)29)10-25-9-14/h3-12,14H,2,13H2,1H3;1-10,12H,11H2,(H,28,29).
What are the key properties of ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid?
ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 822.77 g/mol, XLogP of 10.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87301802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).