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

C19H16FN3O2 — CID 70216110

IUPAC4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1nccc(-c2ccc(C(=O)O)c(F)c2)c1-c1ccc(N)nc1
InChIInChI=1S/C19H16FN3O2/c1-2-16-18(12-4-6-17(21)23-10-12)13(7-8-22-16)11-3-5-14(19(24)25)15(20)9-11/h3-10H,2H2,1H3,(H2,21,23)(H,24,25)
InChIKeyZCDVXBCXOFQULP-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.79
Rot. Bonds4

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

4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid (PubChem CID 70216110) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
PubChem CID70216110
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1nccc(-c2ccc(C(=O)O)c(F)c2)c1-c1ccc(N)nc1
InChIInChI=1S/C19H16FN3O2/c1-2-16-18(12-4-6-17(21)23-10-12)13(7-8-22-16)11-3-5-14(19(24)25)15(20)9-11/h3-10H,2H2,1H3,(H2,21,23)(H,24,25)
InChIKeyZCDVXBCXOFQULP-UHFFFAOYSA-N
XLogP3.79
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.79
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)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid (CID 70216110) is 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid is CCc1nccc(-c2ccc(C(=O)O)c(F)c2)c1-c1ccc(N)nc1.
What is the InChIKey of 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is ZCDVXBCXOFQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-2-16-18(12-4-6-17(21)23-10-12)13(7-8-22-16)11-3-5-14(19(24)25)15(20)9-11/h3-10H,2H2,1H3,(H2,21,23)(H,24,25).
What are the key properties of 4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid?
4-[3-(6-amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 337.35 g/mol, XLogP of 3.79, 4 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)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 70216110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).