2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid

C17H15FN4O3 — CID 167989101

IUPAC2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESNC(Cc1cccc(NC(=O)c2n[nH]c3ccc(F)cc23)c1)C(=O)O
InChIInChI=1S/C17H15FN4O3/c18-10-4-5-14-12(8-10)15(22-21-14)16(23)20-11-3-1-2-9(6-11)7-13(19)17(24)25/h1-6,8,13H,7,19H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyJCJFSEHBXVCKBU-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.91
Rot. Bonds5

About 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid

2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 167989101) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID167989101
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESNC(Cc1cccc(NC(=O)c2n[nH]c3ccc(F)cc23)c1)C(=O)O
InChIInChI=1S/C17H15FN4O3/c18-10-4-5-14-12(8-10)15(22-21-14)16(23)20-11-3-1-2-9(6-11)7-13(19)17(24)25/h1-6,8,13H,7,19H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyJCJFSEHBXVCKBU-UHFFFAOYSA-N
XLogP1.91
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
2-[3-(1H-indazole-3-carbonylamino)phenyl]acetic acid
CID 170858284
5-methyl-N-[3-(propan-2-yloxymethyl)phenyl]-1H-indazole-3-carboxamide
CID 86846212
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
5-amino-N-(3-hydroxyphenyl)-1H-indazole-3-carboxamide
CID 61165913
5-(5-amino-3-pyridinyl)-N-(3-benzylphenyl)-1H-indazole-3-carboxamide
CID 89459064
5-fluoro-N-methyl-1H-indazole-3-carboxamide
CID 110469324
1-(3-amino-1H-indazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 25009850
3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 170858629
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
N-(3-fluorophenyl)-6-methyl-4-oxo-1H-cinnoline-3-carboxamide
CID 21241441

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid (CID 167989101) is 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid is NC(Cc1cccc(NC(=O)c2n[nH]c3ccc(F)cc23)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is JCJFSEHBXVCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-10-4-5-14-12(8-10)15(22-21-14)16(23)20-11-3-1-2-9(6-11)7-13(19)17(24)25/h1-6,8,13H,7,19H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid?
2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 342.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 167989101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).