[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

C21H23FN6O2 — CID 134819765

IUPAC[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F
InChIInChI=1S/C21H23FN6O2/c22-21-15(14-30-20(29)13-18(23)24)2-1-3-17(21)27-10-8-26(9-11-27)16-4-6-28-7-5-25-19(28)12-16/h1-7,12H,8-11,13-14H2,(H3,23,24)
InChIKeyILOBYYXMAMWGHX-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.17
Rot. Bonds6

About [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819765) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819765
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F
InChIInChI=1S/C21H23FN6O2/c22-21-15(14-30-20(29)13-18(23)24)2-1-3-17(21)27-10-8-26(9-11-27)16-4-6-28-7-5-25-19(28)12-16/h1-7,12H,8-11,13-14H2,(H3,23,24)
InChIKeyILOBYYXMAMWGHX-UHFFFAOYSA-N
XLogP2.17
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.17
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-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate (CID 134819765) is [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is ILOBYYXMAMWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-21-15(14-30-20(29)13-18(23)24)2-1-3-17(21)27-10-8-26(9-11-27)16-4-6-28-7-5-25-19(28)12-16/h1-7,12H,8-11,13-14H2,(H3,23,24).
What are the key properties of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 410.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).