5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid

C23H21F4N3O3 — CID 145346657

IUPAC5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid
SMILESCNc1cnccc1C(=O)O.Fc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2
InChIInChI=1S/C16H13F4NO.C7H8N2O2/c17-15-6-13(22-9-16(18,19)20)3-4-14(15)10-1-2-11-7-21-8-12(11)5-10;1-8-6-4-9-3-2-5(6)7(10)11/h1-6,21H,7-9H2;2-4,8H,1H3,(H,10,11)
InChIKeyWEHGTKAJZXILKQ-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.86
Rot. Bonds5

About 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid

5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid (PubChem CID 145346657) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid
PubChem CID145346657
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Name5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid
SMILESCNc1cnccc1C(=O)O.Fc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2
InChIInChI=1S/C16H13F4NO.C7H8N2O2/c17-15-6-13(22-9-16(18,19)20)3-4-14(15)10-1-2-11-7-21-8-12(11)5-10;1-8-6-4-9-3-2-5(6)7(10)11/h1-6,21H,7-9H2;2-4,8H,1H3,(H,10,11)
InChIKeyWEHGTKAJZXILKQ-UHFFFAOYSA-N
XLogP4.86
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid (CID 145346657) is 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid is CNc1cnccc1C(=O)O.Fc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2.
What is the InChIKey of 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid?
The InChIKey is WEHGTKAJZXILKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO.C7H8N2O2/c17-15-6-13(22-9-16(18,19)20)3-4-14(15)10-1-2-11-7-21-8-12(11)5-10;1-8-6-4-9-3-2-5(6)7(10)11/h1-6,21H,7-9H2;2-4,8H,1H3,(H,10,11).
What are the key properties of 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid?
5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid has a molecular weight of 463.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole;3-(methylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 145346657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).