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

C23H21FN2O4 — CID 118597703

IUPAC3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H21FN2O4/c1-29-21-11-16(24)3-5-17(21)14-2-4-18-15(7-9-30-22(18)10-14)12-26-20-13-25-8-6-19(20)23(27)28/h2-6,8,10-11,13,15,26H,7,9,12H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyYLYXTOAFRGAIMB-HNNXBMFYSA-N
MW408.43 g/mol
LogP4.57
Rot. Bonds6

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

3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597703) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597703
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H21FN2O4/c1-29-21-11-16(24)3-5-17(21)14-2-4-18-15(7-9-30-22(18)10-14)12-26-20-13-25-8-6-19(20)23(27)28/h2-6,8,10-11,13,15,26H,7,9,12H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyYLYXTOAFRGAIMB-HNNXBMFYSA-N
XLogP4.57
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597703) is 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is COc1cc(F)ccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is YLYXTOAFRGAIMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-29-21-11-16(24)3-5-17(21)14-2-4-18-15(7-9-30-22(18)10-14)12-26-20-13-25-8-6-19(20)23(27)28/h2-6,8,10-11,13,15,26H,7,9,12H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).