2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid

C28H23FN4O4 — CID 118737324

IUPAC2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C28H23FN4O4/c29-24-16-31-10-9-25(24)33-28(37)20-7-8-21(15-30)23(14-20)18-4-2-5-19(13-18)27(36)32-22-6-1-3-17(11-22)12-26(34)35/h1-11,13-14,16H,12,15,30H2,(H,32,36)(H,34,35)(H,31,33,37)
InChIKeyXUOQRJMTEYIJSL-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.48
Rot. Bonds8

About 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid

2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 118737324) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID118737324
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C28H23FN4O4/c29-24-16-31-10-9-25(24)33-28(37)20-7-8-21(15-30)23(14-20)18-4-2-5-19(13-18)27(36)32-22-6-1-3-17(11-22)12-26(34)35/h1-11,13-14,16H,12,15,30H2,(H,32,36)(H,34,35)(H,31,33,37)
InChIKeyXUOQRJMTEYIJSL-UHFFFAOYSA-N
XLogP4.48
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
CID 71135717
methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
CID 149474831
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292439
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
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
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
phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 89287386

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid (CID 118737324) is 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is XUOQRJMTEYIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c29-24-16-31-10-9-25(24)33-28(37)20-7-8-21(15-30)23(14-20)18-4-2-5-19(13-18)27(36)32-22-6-1-3-17(11-22)12-26(34)35/h1-11,13-14,16H,12,15,30H2,(H,32,36)(H,34,35)(H,31,33,37).
What are the key properties of 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid?
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 498.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).