3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C23H20F3N3O4 — CID 155315129

About 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 155315129) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 155315129
• Molecular Formula: C23H20F3N3O4
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.14
• IUPAC Name: 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1NC[C@@H]1CCOc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C23H20F3N3O4/c24-23(25,26)33-17-4-1-15(2-5-17)29-16-3-6-18-14(8-10-32-21(18)11-16)12-28-20-13-27-9-7-19(20)22(30)31/h1-7,9,11,13-14,28-29H,8,10,12H2,(H,30,31)/t14-/m0/s1
• InChIKey: JFMWBYQQMFFEEO-AWEZNQCLSA-N
• XLogP: 5.40
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 155315129) is 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@@H]1CCOc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc21.

What is the InChIKey of 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is JFMWBYQQMFFEEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)33-17-4-1-15(2-5-17)29-16-3-6-18-14(8-10-32-21(18)11-16)12-28-20-13-27-9-7-19(20)22(30)31/h1-7,9,11,13-14,28-29H,8,10,12H2,(H,30,31)/t14-/m0/s1.

What are the key properties of 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 459.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155315129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).