4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid

C21H20FN3O2 — CID 70213497

IUPAC4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1nc(N)ccc1-c1c(-c2ccc(C(=O)O)c(F)c2)ccnc1CC
InChIInChI=1S/C21H20FN3O2/c1-3-17-15(7-8-19(23)25-17)20-13(9-10-24-18(20)4-2)12-5-6-14(21(26)27)16(22)11-12/h5-11H,3-4H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyAWSYDBQJVDTHRS-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.35
Rot. Bonds5

About 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid

4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid (PubChem CID 70213497) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
PubChem CID70213497
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1nc(N)ccc1-c1c(-c2ccc(C(=O)O)c(F)c2)ccnc1CC
InChIInChI=1S/C21H20FN3O2/c1-3-17-15(7-8-19(23)25-17)20-13(9-10-24-18(20)4-2)12-5-6-14(21(26)27)16(22)11-12/h5-11H,3-4H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyAWSYDBQJVDTHRS-UHFFFAOYSA-N
XLogP4.35
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.35
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-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid (CID 70213497) is 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid is CCc1nc(N)ccc1-c1c(-c2ccc(C(=O)O)c(F)c2)ccnc1CC.
What is the InChIKey of 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is AWSYDBQJVDTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-3-17-15(7-8-19(23)25-17)20-13(9-10-24-18(20)4-2)12-5-6-14(21(26)27)16(22)11-12/h5-11H,3-4H2,1-2H3,(H2,23,25)(H,26,27).
What are the key properties of 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 365.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 70213497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).