5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide

C18H11FN4O2 — CID 58349144

IUPAC5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
SMILESC#Cc1ccc(F)c(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIInChI=1S/C18H11FN4O2/c1-2-12-3-4-17(19)16(5-12)18(24)23-13-6-14(8-20-7-13)25-15-9-21-11-22-10-15/h1,3-11H,(H,23,24)
InChIKeyJJFRDMYDJDRICM-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.04
Rot. Bonds4

About 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide

5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide (PubChem CID 58349144) has the molecular formula C18H11FN4O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
PubChem CID58349144
Molecular FormulaC18H11FN4O2
Molecular Weight334.31 g/mol
Exact Mass334.09
IUPAC Name5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide
SMILESC#Cc1ccc(F)c(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIInChI=1S/C18H11FN4O2/c1-2-12-3-4-17(19)16(5-12)18(24)23-13-6-14(8-20-7-13)25-15-9-21-11-22-10-15/h1,3-11H,(H,23,24)
InChIKeyJJFRDMYDJDRICM-UHFFFAOYSA-N
XLogP3.04
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide?
The IUPAC name of 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide (CID 58349144) is 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide.
What is the SMILES notation for 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide?
The canonical SMILES for 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide is C#Cc1ccc(F)c(C(=O)Nc2cncc(Oc3cncnc3)c2)c1.
What is the InChIKey of 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide?
The InChIKey is JJFRDMYDJDRICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2/c1-2-12-3-4-17(19)16(5-12)18(24)23-13-6-14(8-20-7-13)25-15-9-21-11-22-10-15/h1,3-11H,(H,23,24).
What are the key properties of 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide?
5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide has a molecular weight of 334.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-fluoro-N-(5-pyrimidin-5-yloxy-3-pyridinyl)benzamide is sourced from PubChem (CID 58349144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).