bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate

C28H32F2N6O4 — CID 70187269

IUPACbis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate
SMILESCCc1nn(CC(CN)OC(=O)/C=C/C(=O)OC(CN)Cn2nc(CC)c3ccc(F)cc32)c2cc(F)ccc12
InChIInChI=1S/C28H32F2N6O4/c1-3-23-21-7-5-17(29)11-25(21)35(33-23)15-19(13-31)39-27(37)9-10-28(38)40-20(14-32)16-36-26-12-18(30)6-8-22(26)24(4-2)34-36/h5-12,19-20H,3-4,13-16,31-32H2,1-2H3/b10-9+
InChIKeyZSJIUNVNRCTJBD-MDZDMXLPSA-N
MW554.60 g/mol
LogP2.79
Rot. Bonds12

About bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate

bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate (PubChem CID 70187269) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate
PubChem CID70187269
Molecular FormulaC28H32F2N6O4
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Namebis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate
SMILESCCc1nn(CC(CN)OC(=O)/C=C/C(=O)OC(CN)Cn2nc(CC)c3ccc(F)cc32)c2cc(F)ccc12
InChIInChI=1S/C28H32F2N6O4/c1-3-23-21-7-5-17(29)11-25(21)35(33-23)15-19(13-31)39-27(37)9-10-28(38)40-20(14-32)16-36-26-12-18(30)6-8-22(26)24(4-2)34-36/h5-12,19-20H,3-4,13-16,31-32H2,1-2H3/b10-9+
InChIKeyZSJIUNVNRCTJBD-MDZDMXLPSA-N
XLogP2.79
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 54245996
1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
CID 70186161
methyl 5-fluoro-1-(2-methylpropyl)indazole-3-carboxylate
CID 144672684
6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
ethyl 2-amino-2-(1-ethyl-6-fluoroindol-3-yl)acetate
CID 115073283
3-ethyl-5-fluoro-1-(2-pyrrolidin-1-ylethyl)indazole
CID 123502143
propan-2-yl 2-[1-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetate
CID 90444436
2-amino-2-(1-ethyl-6-fluoroindol-3-yl)acetic acid
CID 115073448
1-[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698544
1-ethyl-6-fluoro-2H-indazol-3-one
CID 105438546
1-(3-amino-6-fluoroindazol-1-yl)-2-methyl-3-phenoxypropan-1-one
CID 166396968
3-(1-ethyl-6-fluorobenzimidazol-2-yl)-2-methoxypropan-1-amine
CID 103153985

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate (CID 70187269) is bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate is CCc1nn(CC(CN)OC(=O)/C=C/C(=O)OC(CN)Cn2nc(CC)c3ccc(F)cc32)c2cc(F)ccc12.
What is the InChIKey of bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The InChIKey is ZSJIUNVNRCTJBD-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-3-23-21-7-5-17(29)11-25(21)35(33-23)15-19(13-31)39-27(37)9-10-28(38)40-20(14-32)16-36-26-12-18(30)6-8-22(26)24(4-2)34-36/h5-12,19-20H,3-4,13-16,31-32H2,1-2H3/b10-9+.
What are the key properties of bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate?
bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate has a molecular weight of 554.60 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-3-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 70187269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).