3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C23H19F3N2O3 — CID 118606527

IUPAC3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30)
InChIKeyQTRNTLADYMCEIF-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.44
Rot. Bonds5

About 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118606527) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118606527
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30)
InChIKeyQTRNTLADYMCEIF-UHFFFAOYSA-N
XLogP5.44
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139
3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118612481
3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155315129
3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155314072
3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
CID 77105137
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 163514272
3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118597772
3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598002
3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid
CID 123889023
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118606527) is 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is QTRNTLADYMCEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30).
What are the key properties of 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118606527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).