N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide

C21H20FN3O2 — CID 172812555

IUPACN-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
SMILESCC(=O)NN=Cc1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O
InChIInChI=1S/C21H20FN3O2/c1-15(26)24-23-14-18-12-17(13-20(22)21(18)27)5-4-16-6-8-19(9-7-16)25-10-2-3-11-25/h6-9,12-14,27H,2-3,10-11H2,1H3,(H,24,26)
InChIKeySJNNEBQZDVBMQJ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.00
Rot. Bonds3

About N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide

N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide (PubChem CID 172812555) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
PubChem CID172812555
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC NameN-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
SMILESCC(=O)NN=Cc1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O
InChIInChI=1S/C21H20FN3O2/c1-15(26)24-23-14-18-12-17(13-20(22)21(18)27)5-4-16-6-8-19(9-7-16)25-10-2-3-11-25/h6-9,12-14,27H,2-3,10-11H2,1H3,(H,24,26)
InChIKeySJNNEBQZDVBMQJ-UHFFFAOYSA-N
XLogP3.00
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide?
The IUPAC name of N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide (CID 172812555) is N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide is CC(=O)NN=Cc1cc(C#Cc2ccc(N3CCCC3)cc2)cc(F)c1O.
What is the InChIKey of N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide?
The InChIKey is SJNNEBQZDVBMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-15(26)24-23-14-18-12-17(13-20(22)21(18)27)5-4-16-6-8-19(9-7-16)25-10-2-3-11-25/h6-9,12-14,27H,2-3,10-11H2,1H3,(H,24,26).
What are the key properties of N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide?
N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide has a molecular weight of 365.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 172812555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).