[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

C19H22FN5O2 — CID 134819754

IUPAC[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1F
InChIInChI=1S/C19H22FN5O2/c20-19-14(13-27-18(26)11-17(21)22)3-1-5-16(19)25-9-7-24(8-10-25)15-4-2-6-23-12-15/h1-6,12H,7-11,13H2,(H3,21,22)
InChIKeyRDXJRYZGARDOGB-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.92
Rot. Bonds6

About [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819754) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819754
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1F
InChIInChI=1S/C19H22FN5O2/c20-19-14(13-27-18(26)11-17(21)22)3-1-5-16(19)25-9-7-24(8-10-25)15-4-2-6-23-12-15/h1-6,12H,7-11,13H2,(H3,21,22)
InChIKeyRDXJRYZGARDOGB-UHFFFAOYSA-N
XLogP1.92
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (CID 134819754) is [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is RDXJRYZGARDOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-19-14(13-27-18(26)11-17(21)22)3-1-5-16(19)25-9-7-24(8-10-25)15-4-2-6-23-12-15/h1-6,12H,7-11,13H2,(H3,21,22).
What are the key properties of [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 371.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).