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

C24H24FN3O4 — CID 118598002

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

3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598002) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 118598002
• Molecular Formula: C24H24FN3O4
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.18
• IUPAC Name: 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: COc1cc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)ccc1F
• InChI: InChI=1S/C24H24FN3O4/c1-28(17-4-6-20(25)23(12-17)31-2)16-3-5-18-15(8-10-32-22(18)11-16)13-27-21-14-26-9-7-19(21)24(29)30/h3-7,9,11-12,14-15,27H,8,10,13H2,1-2H3,(H,29,30)/t15-/m0/s1
• InChIKey: MUQCZSLCVLRCEO-HNNXBMFYSA-N
• XLogP: 4.67
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598002) is 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is COc1cc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)ccc1F.

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

The InChIKey is MUQCZSLCVLRCEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-28(17-4-6-20(25)23(12-17)31-2)16-3-5-18-15(8-10-32-22(18)11-16)13-27-21-14-26-9-7-19(21)24(29)30/h3-7,9,11-12,14-15,27H,8,10,13H2,1-2H3,(H,29,30)/t15-/m0/s1.

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

3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 437.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).