3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C25H25FN2O2 — CID 147742765

About 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147742765) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147742765
• Molecular Formula: C25H25FN2O2
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.19
• IUPAC Name: 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C25H25FN2O2/c1-28(21-7-3-6-20(26)15-21)22-10-11-23-17(4-2-5-18(23)14-22)8-9-19-16-27-13-12-24(19)25(29)30/h3,6-7,10-17H,2,4-5,8-9H2,1H3,(H,29,30)/t17-/m0/s1
• InChIKey: HAQWXSVVWAQWDS-KRWDZBQOSA-N
• XLogP: 5.74
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147742765) is 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is CN(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is HAQWXSVVWAQWDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-28(21-7-3-6-20(26)15-21)22-10-11-23-17(4-2-5-18(23)14-22)8-9-19-16-27-13-12-24(19)25(29)30/h3,6-7,10-17H,2,4-5,8-9H2,1H3,(H,29,30)/t17-/m0/s1.

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

3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(3-fluoro-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147742765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).