2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid

C23H23FN2O3 — CID 58992900

IUPAC2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid
SMILESCC(C)c1nc(-c2ccccc2C(=O)O)c(CN)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C23H23FN2O3/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18(11-25)22(26-21)16-5-3-4-6-17(16)23(28)29/h3-10,13,27H,11-12,25H2,1-2H3,(H,28,29)
InChIKeyASBQFPYKJDXYPX-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.33
Rot. Bonds6

About 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid

2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid (PubChem CID 58992900) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid
PubChem CID58992900
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid
SMILESCC(C)c1nc(-c2ccccc2C(=O)O)c(CN)c(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C23H23FN2O3/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18(11-25)22(26-21)16-5-3-4-6-17(16)23(28)29/h3-10,13,27H,11-12,25H2,1-2H3,(H,28,29)
InChIKeyASBQFPYKJDXYPX-UHFFFAOYSA-N
XLogP4.33
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(benzylsulfanylmethyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 20647537
[4-(4-fluorophenyl)-5-methoxy-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 53407193
4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]butan-1-ol
CID 22005370
[4-(4-fluorophenyl)-6-methyl-5-(nitrosomethyl)-2-propan-2-yl-3-pyridinyl]methanol
CID 54316367
[4-(4-fluorophenyl)-5-(4-methylpentyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005324
[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005170
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]methanol
CID 11645697
[4-(4-fluorophenyl)-5-[2-(4-methylphenyl)ethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22004961
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(pyridin-4-ylsulfanylmethyl)-3-pyridinyl]methanol
CID 20647521
[4-(4-fluorophenyl)-6-methoxy-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]methanol
CID 54492594
[2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methanol
CID 44595748
[4-(4-fluorophenyl)-5-(1-methoxyethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005217

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid (CID 58992900) is 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid is CC(C)c1nc(-c2ccccc2C(=O)O)c(CN)c(-c2ccc(F)cc2)c1CO.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid?
The InChIKey is ASBQFPYKJDXYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-13(2)21-19(12-27)20(14-7-9-15(24)10-8-14)18(11-25)22(26-21)16-5-3-4-6-17(16)23(28)29/h3-10,13,27H,11-12,25H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid?
2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58992900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).