7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid

C18H18F2N4O2 — CID 158480345

IUPAC7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F
InChIInChI=1S/C18H18F2N4O2/c19-11-7-8-14-12(9-11)17(24-23-14)18-21-10-13(20)15(22-18)5-3-1-2-4-6-16(25)26/h7-10H,1-6H2,(H,23,24)(H,25,26)
InChIKeyNCFMYVPDWDJNNB-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.88
Rot. Bonds8

About 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid

7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid (PubChem CID 158480345) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid
PubChem CID158480345
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F
InChIInChI=1S/C18H18F2N4O2/c19-11-7-8-14-12(9-11)17(24-23-14)18-21-10-13(20)15(22-18)5-3-1-2-4-6-16(25)26/h7-10H,1-6H2,(H,23,24)(H,25,26)
InChIKeyNCFMYVPDWDJNNB-UHFFFAOYSA-N
XLogP3.88
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid?
The IUPAC name of 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid (CID 158480345) is 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid.
What is the SMILES notation for 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid?
The canonical SMILES for 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid is O=C(O)CCCCCCc1nc(-c2n[nH]c3ccc(F)cc23)ncc1F.
What is the InChIKey of 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid?
The InChIKey is NCFMYVPDWDJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c19-11-7-8-14-12(9-11)17(24-23-14)18-21-10-13(20)15(22-18)5-3-1-2-4-6-16(25)26/h7-10H,1-6H2,(H,23,24)(H,25,26).
What are the key properties of 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid?
7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid has a molecular weight of 360.36 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]heptanoic acid is sourced from PubChem (CID 158480345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).