3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C24H23FN2O3 — CID 149353938

About 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 149353938) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 149353938
• Molecular Formula: C24H23FN2O3
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.17
• IUPAC Name: 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1cccc(F)c1)c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C24H23FN2O3/c1-27(19-4-2-3-18(25)13-19)20-7-8-21-16(10-12-30-23(21)14-20)5-6-17-15-26-11-9-22(17)24(28)29/h2-4,7-9,11,13-16H,5-6,10,12H2,1H3,(H,28,29)/t16-/m1/s1
• InChIKey: YGOJZMZWDDVCAW-MRXNPFEDSA-N
• XLogP: 5.19
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 149353938) is 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is CN(c1cccc(F)c1)c1ccc2c(c1)OCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is YGOJZMZWDDVCAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-27(19-4-2-3-18(25)13-19)20-7-8-21-16(10-12-30-23(21)14-20)5-6-17-15-26-11-9-22(17)24(28)29/h2-4,7-9,11,13-16H,5-6,10,12H2,1H3,(H,28,29)/t16-/m1/s1.

What are the key properties of 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-7-(3-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 149353938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).