(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid

C26H24FN5O4 — CID 157359086

IUPAC(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C26H24FN5O4/c1-14-5-10-19(27)16(11-14)12-22(33)30-17-8-6-15(7-9-17)18-3-2-4-21-24(18)25(29)31-32(21)23(34)13-20(28)26(35)36/h2-11,20H,12-13,28H2,1H3,(H2,29,31)(H,30,33)(H,35,36)/t20-/m0/s1
InChIKeyZZQLVYKBEUPQQD-FQEVSTJZSA-N
MW489.51 g/mol
LogP3.36
Rot. Bonds7

About (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid

(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid (PubChem CID 157359086) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
PubChem CID157359086
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C26H24FN5O4/c1-14-5-10-19(27)16(11-14)12-22(33)30-17-8-6-15(7-9-17)18-3-2-4-21-24(18)25(29)31-32(21)23(34)13-20(28)26(35)36/h2-11,20H,12-13,28H2,1H3,(H2,29,31)(H,30,33)(H,35,36)/t20-/m0/s1
InChIKeyZZQLVYKBEUPQQD-FQEVSTJZSA-N
XLogP3.36
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid (CID 157359086) is (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid is Cc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)C[C@H](N)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid?
The InChIKey is ZZQLVYKBEUPQQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-14-5-10-19(27)16(11-14)12-22(33)30-17-8-6-15(7-9-17)18-3-2-4-21-24(18)25(29)31-32(21)23(34)13-20(28)26(35)36/h2-11,20H,12-13,28H2,1H3,(H2,29,31)(H,30,33)(H,35,36)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid?
(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid has a molecular weight of 489.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 157359086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).