5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide

C18H18FN3O2 — CID 72714315

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIInChI=1S/C18H18FN3O2/c1-12(18(2,3)24)22-17(23)16-11-20-15(10-21-16)8-7-13-5-4-6-14(19)9-13/h4-6,9-12,24H,1-3H3,(H,22,23)/t12-/m1/s1
InChIKeyDOWHYNOOSYBGLF-GFCCVEGCSA-N
MW327.36 g/mol
LogP1.90
Rot. Bonds3

About 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide

5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide (PubChem CID 72714315) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide
PubChem CID72714315
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIInChI=1S/C18H18FN3O2/c1-12(18(2,3)24)22-17(23)16-11-20-15(10-21-16)8-7-13-5-4-6-14(19)9-13/h4-6,9-12,24H,1-3H3,(H,22,23)/t12-/m1/s1
InChIKeyDOWHYNOOSYBGLF-GFCCVEGCSA-N
XLogP1.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide (CID 72714315) is 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is DOWHYNOOSYBGLF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-12(18(2,3)24)22-17(23)16-11-20-15(10-21-16)8-7-13-5-4-6-14(19)9-13/h4-6,9-12,24H,1-3H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 72714315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).