3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C23H20F2N2O2 — CID 149291171

About 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 149291171) has the molecular formula C23H20F2N2O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 149291171
• Molecular Formula: C23H20F2N2O2
• Molecular Weight: 394.42 g/mol
• Exact Mass: 394.15
• IUPAC Name: 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccc(F)cc3F)ccc21
• InChI: InChI=1S/C23H20F2N2O2/c24-17-3-5-18(21(25)12-17)14-1-4-19-15(11-14)7-10-27-22(19)6-2-16-13-26-9-8-20(16)23(28)29/h1,3-5,8-9,11-13,22,27H,2,6-7,10H2,(H,28,29)/t22-/m0/s1
• InChIKey: XUWJECJXONMCOH-QFIPXVFZSA-N
• XLogP: 4.54
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 149291171) is 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccc(F)cc3F)ccc21.

What is the InChIKey of 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is XUWJECJXONMCOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F2N2O2/c24-17-3-5-18(21(25)12-17)14-1-4-19-15(11-14)7-10-27-22(19)6-2-16-13-26-9-8-20(16)23(28)29/h1,3-5,8-9,11-13,22,27H,2,6-7,10H2,(H,28,29)/t22-/m0/s1.

What are the key properties of 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 149291171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).