methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid

C43H32F6N6O4 — CID 87301678

IUPACmethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)C1(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)C=CC=CN1.O=C(O)c1ccnc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H18F3N3O2.C21H14F3N3O2/c1-30-20(29)21(10-2-3-11-26-21)18-8-5-9-19-17(18)14-28(27-19)13-15-6-4-7-16(12-15)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)19-10-14(20(28)29)7-8-25-19/h2-12,14,26H,13H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyQJYBDZVSWBRLQT-UHFFFAOYSA-N
MW810.76 g/mol
LogP9.01
Rot. Bonds8

About methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid

methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 87301678) has the molecular formula C43H32F6N6O4 and a molecular weight of 810.76 g/mol. Its IUPAC name is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid
PubChem CID87301678
Molecular FormulaC43H32F6N6O4
Molecular Weight810.76 g/mol
Exact Mass810.24
IUPAC Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)C1(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)C=CC=CN1.O=C(O)c1ccnc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H18F3N3O2.C21H14F3N3O2/c1-30-20(29)21(10-2-3-11-26-21)18-8-5-9-19-17(18)14-28(27-19)13-15-6-4-7-16(12-15)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)19-10-14(20(28)29)7-8-25-19/h2-12,14,26H,13H2,1H3;1-10,12H,11H2,(H,28,29)
InChIKeyQJYBDZVSWBRLQT-UHFFFAOYSA-N
XLogP9.01
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.76
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid (CID 87301678) is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid is COC(=O)C1(c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)C=CC=CN1.O=C(O)c1ccnc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is QJYBDZVSWBRLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2.C21H14F3N3O2/c1-30-20(29)21(10-2-3-11-26-21)18-8-5-9-19-17(18)14-28(27-19)13-15-6-4-7-16(12-15)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)19-10-14(20(28)29)7-8-25-19/h2-12,14,26H,13H2,1H3;1-10,12H,11H2,(H,28,29).
What are the key properties of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid?
methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 810.76 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 87301678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).