4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid

C23H21FN2O3 — CID 90310727

IUPAC4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
SMILESNc1ccc(-c2ccc(C3CCC3)c(OCc3ccc(C(=O)O)cc3)c2F)cn1
InChIInChI=1S/C23H21FN2O3/c24-21-18(17-8-11-20(25)26-12-17)9-10-19(15-2-1-3-15)22(21)29-13-14-4-6-16(7-5-14)23(27)28/h4-12,15H,1-3,13H2,(H2,25,26)(H,27,28)
InChIKeySINYGQAVHGEMLN-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.01
Rot. Bonds6

About 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid

4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid (PubChem CID 90310727) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
PubChem CID90310727
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid
SMILESNc1ccc(-c2ccc(C3CCC3)c(OCc3ccc(C(=O)O)cc3)c2F)cn1
InChIInChI=1S/C23H21FN2O3/c24-21-18(17-8-11-20(25)26-12-17)9-10-19(15-2-1-3-15)22(21)29-13-14-4-6-16(7-5-14)23(27)28/h4-12,15H,1-3,13H2,(H2,25,26)(H,27,28)
InChIKeySINYGQAVHGEMLN-UHFFFAOYSA-N
XLogP5.01
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid (CID 90310727) is 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid is Nc1ccc(-c2ccc(C3CCC3)c(OCc3ccc(C(=O)O)cc3)c2F)cn1.
What is the InChIKey of 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid?
The InChIKey is SINYGQAVHGEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c24-21-18(17-8-11-20(25)26-12-17)9-10-19(15-2-1-3-15)22(21)29-13-14-4-6-16(7-5-14)23(27)28/h4-12,15H,1-3,13H2,(H2,25,26)(H,27,28).
What are the key properties of 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid?
4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid has a molecular weight of 392.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-amino-3-pyridinyl)-6-cyclobutyl-2-fluorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 90310727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).