3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide

C19H11F2N3O2 — CID 58337592

IUPAC3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F
InChIInChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16/h1,3-11H,(H,24,25)
InChIKeyFIFIPWZEOAOAOK-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.78
Rot. Bonds4

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

3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 58337592) has the molecular formula C19H11F2N3O2 and a molecular weight of 351.31 g/mol. Its IUPAC name is 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID58337592
Molecular FormulaC19H11F2N3O2
Molecular Weight351.31 g/mol
Exact Mass351.08
IUPAC Name3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F
InChIInChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16/h1,3-11H,(H,24,25)
InChIKeyFIFIPWZEOAOAOK-UHFFFAOYSA-N
XLogP3.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (CID 58337592) is 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1F.
What is the InChIKey of 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is FIFIPWZEOAOAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-17(18(12)21)19(25)24-14-6-13(20)7-15(8-14)26-16-9-22-11-23-10-16/h1,3-11H,(H,24,25).
What are the key properties of 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 351.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 58337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).