3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid

C13H15BrFN3O2 — CID 166169074

IUPAC3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid
SMILESCC(C)n1nc(NCCC(=O)O)c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3O2/c1-7(2)18-11-6-9(14)10(15)5-8(11)13(17-18)16-4-3-12(19)20/h5-7H,3-4H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyGKZUFHDZPQPZAT-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.41
Rot. Bonds5

About 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid

3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid (PubChem CID 166169074) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid
PubChem CID166169074
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid
SMILESCC(C)n1nc(NCCC(=O)O)c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3O2/c1-7(2)18-11-6-9(14)10(15)5-8(11)13(17-18)16-4-3-12(19)20/h5-7H,3-4H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyGKZUFHDZPQPZAT-UHFFFAOYSA-N
XLogP3.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid
CID 154941998
3-[(5-fluoro-1,6-dimethylindazol-3-yl)amino]propanamide
CID 177012069
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
CID 115052613
4-[(4-bromo-3-fluorophenyl)sulfonylamino]pentanoic acid
CID 104936319
2-(7-bromo-4-oxo-1-propan-2-ylcinnolin-3-yl)acetic acid
CID 163204502
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid (CID 166169074) is 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid is CC(C)n1nc(NCCC(=O)O)c2cc(F)c(Br)cc21.
What is the InChIKey of 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid?
The InChIKey is GKZUFHDZPQPZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c1-7(2)18-11-6-9(14)10(15)5-8(11)13(17-18)16-4-3-12(19)20/h5-7H,3-4H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid?
3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid has a molecular weight of 344.18 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-5-fluoro-1-propan-2-ylindazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 166169074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).