2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate

C23H20F2N2O3 — CID 159013963

IUPAC2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(C(=O)OCCF)c1
InChIInChI=1S/C23H20F2N2O3/c24-7-9-30-23(29)18-3-1-2-15(10-18)20-11-17(4-5-19(20)13-26)22(28)12-16-6-8-27-14-21(16)25/h1-6,8,10-11,14H,7,9,12-13,26H2
InChIKeyJSVUPICCWONITL-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.90
Rot. Bonds8

About 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate

2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate (PubChem CID 159013963) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate.

Molecular Properties

Compound Name2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate
PubChem CID159013963
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(C(=O)OCCF)c1
InChIInChI=1S/C23H20F2N2O3/c24-7-9-30-23(29)18-3-1-2-15(10-18)20-11-17(4-5-19(20)13-26)22(28)12-16-6-8-27-14-21(16)25/h1-6,8,10-11,14H,7,9,12-13,26H2
InChIKeyJSVUPICCWONITL-UHFFFAOYSA-N
XLogP3.90
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
CID 149474831
1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone
CID 158198273
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 161008518
2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
CID 71135717
4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
CID 78318969
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
CID 71140506
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate?
The IUPAC name of 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate (CID 159013963) is 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate.
What is the SMILES notation for 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate?
The canonical SMILES for 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate is NCc1ccc(C(=O)Cc2ccncc2F)cc1-c1cccc(C(=O)OCCF)c1.
What is the InChIKey of 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate?
The InChIKey is JSVUPICCWONITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c24-7-9-30-23(29)18-3-1-2-15(10-18)20-11-17(4-5-19(20)13-26)22(28)12-16-6-8-27-14-21(16)25/h1-6,8,10-11,14H,7,9,12-13,26H2.
What are the key properties of 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate?
2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate has a molecular weight of 410.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoate is sourced from PubChem (CID 159013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).