4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid

C16H11FN4O2 — CID 66970398

IUPAC4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C16H11FN4O2/c17-12-4-3-10(16(22)23)8-14(12)21-15-11(2-1-6-19-15)13-5-7-18-9-20-13/h1-9H,(H,19,21)(H,22,23)
InChIKeyOFAJBDOUCYGFAH-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.12
Rot. Bonds4

About 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid

4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid (PubChem CID 66970398) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid
PubChem CID66970398
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C16H11FN4O2/c17-12-4-3-10(16(22)23)8-14(12)21-15-11(2-1-6-19-15)13-5-7-18-9-20-13/h1-9H,(H,19,21)(H,22,23)
InChIKeyOFAJBDOUCYGFAH-UHFFFAOYSA-N
XLogP3.12
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid (CID 66970398) is 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(F)c(Nc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid?
The InChIKey is OFAJBDOUCYGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-12-4-3-10(16(22)23)8-14(12)21-15-11(2-1-6-19-15)13-5-7-18-9-20-13/h1-9H,(H,19,21)(H,22,23).
What are the key properties of 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid?
4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid has a molecular weight of 310.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 66970398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).