2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid

C16H14F2N4O2 — CID 158723058

IUPAC2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid
SMILESCCC(Cc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)O
InChIInChI=1S/C16H14F2N4O2/c1-2-8(16(23)24)5-13-11(18)7-19-15(20-13)14-10-6-9(17)3-4-12(10)21-22-14/h3-4,6-8H,2,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyGLOLJXWCQWDBLB-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.95
Rot. Bonds5

About 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid

2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid (PubChem CID 158723058) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid
PubChem CID158723058
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid
SMILESCCC(Cc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)O
InChIInChI=1S/C16H14F2N4O2/c1-2-8(16(23)24)5-13-11(18)7-19-15(20-13)14-10-6-9(17)3-4-12(10)21-22-14/h3-4,6-8H,2,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyGLOLJXWCQWDBLB-UHFFFAOYSA-N
XLogP2.95
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid?
The IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid (CID 158723058) is 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid is CCC(Cc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F)C(=O)O.
What is the InChIKey of 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid?
The InChIKey is GLOLJXWCQWDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-2-8(16(23)24)5-13-11(18)7-19-15(20-13)14-10-6-9(17)3-4-12(10)21-22-14/h3-4,6-8H,2,5H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid?
2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid has a molecular weight of 332.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]methyl]butanoic acid is sourced from PubChem (CID 158723058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).