[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C21H26FN5O3 — CID 134819763

IUPAC[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccc(COC)nc3)CC2)c1F
InChIInChI=1S/C21H26FN5O3/c1-29-14-16-5-6-17(12-25-16)26-7-9-27(10-8-26)18-4-2-3-15(21(18)22)13-30-20(28)11-19(23)24/h2-6,12H,7-11,13-14H2,1H3,(H3,23,24)
InChIKeyNINRMQDFAJCZAL-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.06
Rot. Bonds8

About [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819763) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819763
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccc(COC)nc3)CC2)c1F
InChIInChI=1S/C21H26FN5O3/c1-29-14-16-5-6-17(12-25-16)26-7-9-27(10-8-26)18-4-2-3-15(21(18)22)13-30-20(28)11-19(23)24/h2-6,12H,7-11,13-14H2,1H3,(H3,23,24)
InChIKeyNINRMQDFAJCZAL-UHFFFAOYSA-N
XLogP2.06
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819763) is [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccc(COC)nc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is NINRMQDFAJCZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-29-14-16-5-6-17(12-25-16)26-7-9-27(10-8-26)18-4-2-3-15(21(18)22)13-30-20(28)11-19(23)24/h2-6,12H,7-11,13-14H2,1H3,(H3,23,24).
What are the key properties of [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 415.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).