2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C15H11F2N5O2 — CID 150787918

IUPAC2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1
InChIInChI=1S/C15H11F2N5O2/c1-22-7-9(5-19-22)20-15-18-6-12(17)13(21-15)8-2-3-10(14(23)24)11(16)4-8/h2-7H,1H3,(H,23,24)(H,18,20,21)
InChIKeyKDFWBNSKFSFKCN-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.60
Rot. Bonds4

About 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 150787918) has the molecular formula C15H11F2N5O2 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID150787918
Molecular FormulaC15H11F2N5O2
Molecular Weight331.28 g/mol
Exact Mass331.09
IUPAC Name2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1
InChIInChI=1S/C15H11F2N5O2/c1-22-7-9(5-19-22)20-15-18-6-12(17)13(21-15)8-2-3-10(14(23)24)11(16)4-8/h2-7H,1H3,(H,23,24)(H,18,20,21)
InChIKeyKDFWBNSKFSFKCN-UHFFFAOYSA-N
XLogP2.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 150787918) is 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is Cn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.
What is the InChIKey of 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is KDFWBNSKFSFKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5O2/c1-22-7-9(5-19-22)20-15-18-6-12(17)13(21-15)8-2-3-10(14(23)24)11(16)4-8/h2-7H,1H3,(H,23,24)(H,18,20,21).
What are the key properties of 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150787918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).