(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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Related Compounds

(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid
CID 146335602
(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid
CID 139514364
(2S)-5-amino-2-[4-[[8-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-8-oxooctanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 146335567
(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane
CID 159053605
6-[3-amino-1-[(2S)-2-amino-3-phenylpropanoyl]indazol-4-yl]-N-(4-fluoro-3-methylphenyl)naphthalene-1-carboxamide
CID 176551694
1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-3-(2-methylphenyl)urea
CID 11485553
N-[3-(aminomethyl)-4-fluorophenyl]-2-(2,5-dimethylphenyl)acetamide
CID 62537171
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962931
2-(4-amino-2-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43303862
1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-1-(4-methylphenyl)urea
CID 68613578

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).