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

C20H24FN5O2 — CID 149395774

IUPAC[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccncc3C)CC2)c1F
InChIInChI=1S/C20H24FN5O2/c1-14-12-24-6-5-16(14)25-7-9-26(10-8-25)17-4-2-3-15(20(17)21)13-28-19(27)11-18(22)23/h2-6,12H,7-11,13H2,1H3,(H3,22,23)
InChIKeyYOKPGEXNHDKNCK-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.22
Rot. Bonds6

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

[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 149395774) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID149395774
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccncc3C)CC2)c1F
InChIInChI=1S/C20H24FN5O2/c1-14-12-24-6-5-16(14)25-7-9-26(10-8-25)17-4-2-3-15(20(17)21)13-28-19(27)11-18(22)23/h2-6,12H,7-11,13H2,1H3,(H3,22,23)
InChIKeyYOKPGEXNHDKNCK-UHFFFAOYSA-N
XLogP2.22
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.22
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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Launch Full Analysis

Related Compounds

[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158948301
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 160921699
[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147325830

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 149395774) is [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3ccncc3C)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is YOKPGEXNHDKNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-14-12-24-6-5-16(14)25-7-9-26(10-8-25)17-4-2-3-15(20(17)21)13-28-19(27)11-18(22)23/h2-6,12H,7-11,13H2,1H3,(H3,22,23).
What are the key properties of [2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 385.44 g/mol, XLogP of 2.22, 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-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 149395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).