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

C43H30F6N6O4 — CID 87301789

IUPACmethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1.O=C(O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1
InChIInChI=1S/C22H16F3N3O2.C21H14F3N3O2/c1-30-21(29)20-11-15(8-9-26-20)17-6-3-7-19-18(17)13-28(27-19)12-14-4-2-5-16(10-14)22(23,24)25;22-21(23,24)15-4-1-3-13(9-15)11-27-12-17-16(5-2-6-18(17)26-27)14-7-8-25-19(10-14)20(28)29/h2-11,13H,12H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyHCSJIOCGOIYOJN-UHFFFAOYSA-N
MW808.74 g/mol
LogP9.82
Rot. Bonds8

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

methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 87301789) has the molecular formula C43H30F6N6O4 and a molecular weight of 808.74 g/mol. Its IUPAC name is methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid
PubChem CID87301789
Molecular FormulaC43H30F6N6O4
Molecular Weight808.74 g/mol
Exact Mass808.22
IUPAC Namemethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1.O=C(O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1
InChIInChI=1S/C22H16F3N3O2.C21H14F3N3O2/c1-30-21(29)20-11-15(8-9-26-20)17-6-3-7-19-18(17)13-28(27-19)12-14-4-2-5-16(10-14)22(23,24)25;22-21(23,24)15-4-1-3-13(9-15)11-27-12-17-16(5-2-6-18(17)26-27)14-7-8-25-19(10-14)20(28)29/h2-11,13H,12H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyHCSJIOCGOIYOJN-UHFFFAOYSA-N
XLogP9.82
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid (CID 87301789) is methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid is COC(=O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1.O=C(O)c1cc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)ccn1.
What is the InChIKey of methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is HCSJIOCGOIYOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2.C21H14F3N3O2/c1-30-21(29)20-11-15(8-9-26-20)17-6-3-7-19-18(17)13-28(27-19)12-14-4-2-5-16(10-14)22(23,24)25;22-21(23,24)15-4-1-3-13(9-15)11-27-12-17-16(5-2-6-18(17)26-27)14-7-8-25-19(10-14)20(28)29/h2-11,13H,12H2,1H3;1-10,12H,11H2,(H,28,29).
What are the key properties of methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid?
methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 808.74 g/mol, XLogP of 9.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 87301789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).