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

C23H21FN2O3 — CID 118597646

IUPAC3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1c(F)cccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H21FN2O3/c1-14-17(3-2-4-20(14)24)15-5-6-18-16(8-10-29-22(18)11-15)12-26-21-13-25-9-7-19(21)23(27)28/h2-7,9,11,13,16,26H,8,10,12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyRLXQNDVSCMTPQA-INIZCTEOSA-N
MW392.43 g/mol
LogP4.87
Rot. Bonds5

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

3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597646) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597646
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1c(F)cccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C23H21FN2O3/c1-14-17(3-2-4-20(14)24)15-5-6-18-16(8-10-29-22(18)11-15)12-26-21-13-25-9-7-19(21)23(27)28/h2-7,9,11,13,16,26H,8,10,12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyRLXQNDVSCMTPQA-INIZCTEOSA-N
XLogP4.87
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597646) is 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is Cc1c(F)cccc1-c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is RLXQNDVSCMTPQA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-14-17(3-2-4-20(14)24)15-5-6-18-16(8-10-29-22(18)11-15)12-26-21-13-25-9-7-19(21)23(27)28/h2-7,9,11,13,16,26H,8,10,12H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).