2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid

C18H23FN4O2 — CID 176990521

IUPAC2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
SMILESNc1ncc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H23FN4O2/c19-15-11-16(18(20)23-12-15)22-8-1-7-21-9-6-13-2-4-14(5-3-13)10-17(24)25/h2-5,11-12,21-22H,1,6-10H2,(H2,20,23)(H,24,25)
InChIKeyJQVSEHVKJPCDHI-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.06
Rot. Bonds10

About 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid

2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid (PubChem CID 176990521) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
PubChem CID176990521
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
SMILESNc1ncc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H23FN4O2/c19-15-11-16(18(20)23-12-15)22-8-1-7-21-9-6-13-2-4-14(5-3-13)10-17(24)25/h2-5,11-12,21-22H,1,6-10H2,(H2,20,23)(H,24,25)
InChIKeyJQVSEHVKJPCDHI-UHFFFAOYSA-N
XLogP2.06
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 177174653
6-amino-N-ethyl-5-[3-[2-(6-methyl-3-pyridinyl)ethylamino]propylamino]pyridine-3-carboxamide
CID 176990305
2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid
CID 176991320
5-[2-[3-[[2-amino-5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-3-pyridinyl]amino]propylamino]ethyl]-1-methylpyridin-2-one;benzene
CID 177174852
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
CID 176990329
2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 176990240
4-[2-[3-[[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]propylamino]ethyl]benzonitrile
CID 176990335
2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
CID 176990182
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
CID 103239967
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
N-[2-(4-fluorophenyl)ethyl]-5-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109192324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid (CID 176990521) is 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid is Nc1ncc(F)cc1NCCCNCCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid?
The InChIKey is JQVSEHVKJPCDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-15-11-16(18(20)23-12-15)22-8-1-7-21-9-6-13-2-4-14(5-3-13)10-17(24)25/h2-5,11-12,21-22H,1,6-10H2,(H2,20,23)(H,24,25).
What are the key properties of 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid?
2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid has a molecular weight of 346.41 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 176990521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).