[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate

C17H18FN3O2 — CID 88972614

IUPAC[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate
SMILESC=CCNc1cc(C(OC(C)=O)c2ccc(N)cc2F)ccn1
InChIInChI=1S/C17H18FN3O2/c1-3-7-20-16-9-12(6-8-21-16)17(23-11(2)22)14-5-4-13(19)10-15(14)18/h3-6,8-10,17H,1,7,19H2,2H3,(H,20,21)
InChIKeyIPJHYXUJZXIENI-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.05
Rot. Bonds6

About [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate

[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate (PubChem CID 88972614) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate.

Molecular Properties

Compound Name[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate
PubChem CID88972614
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate
SMILESC=CCNc1cc(C(OC(C)=O)c2ccc(N)cc2F)ccn1
InChIInChI=1S/C17H18FN3O2/c1-3-7-20-16-9-12(6-8-21-16)17(23-11(2)22)14-5-4-13(19)10-15(14)18/h3-6,8-10,17H,1,7,19H2,2H3,(H,20,21)
InChIKeyIPJHYXUJZXIENI-UHFFFAOYSA-N
XLogP3.05
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate?
The IUPAC name of [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate (CID 88972614) is [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate.
What is the SMILES notation for [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate?
The canonical SMILES for [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate is C=CCNc1cc(C(OC(C)=O)c2ccc(N)cc2F)ccn1.
What is the InChIKey of [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate?
The InChIKey is IPJHYXUJZXIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-3-7-20-16-9-12(6-8-21-16)17(23-11(2)22)14-5-4-13(19)10-15(14)18/h3-6,8-10,17H,1,7,19H2,2H3,(H,20,21).
What are the key properties of [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate?
[(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate has a molecular weight of 315.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-2-fluorophenyl)-[2-(prop-2-enylamino)-4-pyridinyl]methyl] acetate is sourced from PubChem (CID 88972614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).