(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

C23H28FN4O4P — CID 137441684

IUPAC(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cnc3ccccn23)CCP1(=O)O
InChIInChI=1S/C23H28FN4O4P/c24-18-7-6-17(19(13-18)20-14-26-21-5-1-4-10-28(20)21)15-27-11-12-33(31,32)23(16-27,22(29)30)8-2-3-9-25/h1,4-7,10,13-14H,2-3,8-9,11-12,15-16,25H2,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyJIQUQIRAVUNENF-QHCPKHFHSA-N
MW474.47 g/mol
LogP3.18
Rot. Bonds8

About (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid

(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 137441684) has the molecular formula C23H28FN4O4P and a molecular weight of 474.47 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
PubChem CID137441684
Molecular FormulaC23H28FN4O4P
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid
SMILESNCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cnc3ccccn23)CCP1(=O)O
InChIInChI=1S/C23H28FN4O4P/c24-18-7-6-17(19(13-18)20-14-26-21-5-1-4-10-28(20)21)15-27-11-12-33(31,32)23(16-27,22(29)30)8-2-3-9-25/h1,4-7,10,13-14H,2-3,8-9,11-12,15-16,25H2,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyJIQUQIRAVUNENF-QHCPKHFHSA-N
XLogP3.18
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The IUPAC name of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid (CID 137441684) is (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The canonical SMILES for (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2cnc3ccccn23)CCP1(=O)O.
What is the InChIKey of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
The InChIKey is JIQUQIRAVUNENF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN4O4P/c24-18-7-6-17(19(13-18)20-14-26-21-5-1-4-10-28(20)21)15-27-11-12-33(31,32)23(16-27,22(29)30)8-2-3-9-25/h1,4-7,10,13-14H,2-3,8-9,11-12,15-16,25H2,(H,29,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid?
(3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 474.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminobutyl)-1-[(4-fluoro-2-imidazo[1,2-a]pyridin-3-ylphenyl)methyl]-4-hydroxy-4-oxo-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 137441684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).