[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride

C25H34ClFN4O3S — CID 165092925

IUPAC[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride
SMILESCCCCCCCC(=O)OC[C@H](N)C(=O)Nc1cc(F)c2cnn(-c3cccc(C)c3)c2c1.Cl.S
InChIInChI=1S/C25H31FN4O3.ClH.H2S/c1-3-4-5-6-7-11-24(31)33-16-22(27)25(32)29-18-13-21(26)20-15-28-30(23(20)14-18)19-10-8-9-17(2)12-19;;/h8-10,12-15,22H,3-7,11,16,27H2,1-2H3,(H,29,32);1H;1H2/t22-;;/m0../s1
InChIKeyVPIFUOXOQUZIEE-IKXQUJFKSA-N
MW525.09 g/mol
LogP5.18
Rot. Bonds11

About [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride

[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride (PubChem CID 165092925) has the molecular formula C25H34ClFN4O3S and a molecular weight of 525.09 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride
PubChem CID165092925
Molecular FormulaC25H34ClFN4O3S
Molecular Weight525.09 g/mol
Exact Mass524.20
IUPAC Name[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride
SMILESCCCCCCCC(=O)OC[C@H](N)C(=O)Nc1cc(F)c2cnn(-c3cccc(C)c3)c2c1.Cl.S
InChIInChI=1S/C25H31FN4O3.ClH.H2S/c1-3-4-5-6-7-11-24(31)33-16-22(27)25(32)29-18-13-21(26)20-15-28-30(23(20)14-18)19-10-8-9-17(2)12-19;;/h8-10,12-15,22H,3-7,11,16,27H2,1-2H3,(H,29,32);1H;1H2/t22-;;/m0../s1
InChIKeyVPIFUOXOQUZIEE-IKXQUJFKSA-N
XLogP5.18
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride with MolForge

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Related Compounds

(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
[1-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 155214408
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
2-amino-N-[3-ethyl-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide
CID 155214405
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 165104205
2-amino-N-(3,5-difluoro-4-methoxyphenyl)pentanamide
CID 119290626
2-amino-3-methoxy-N-(3-pyrazol-1-ylphenyl)propanamide
CID 81083660
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pentanamide
CID 119294783
2-amino-N-(3-methylphenyl)butanamide
CID 43649463

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride?
The IUPAC name of [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride (CID 165092925) is [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride.
What is the SMILES notation for [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride?
The canonical SMILES for [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride is CCCCCCCC(=O)OC[C@H](N)C(=O)Nc1cc(F)c2cnn(-c3cccc(C)c3)c2c1.Cl.S.
What is the InChIKey of [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride?
The InChIKey is VPIFUOXOQUZIEE-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H31FN4O3.ClH.H2S/c1-3-4-5-6-7-11-24(31)33-16-22(27)25(32)29-18-13-21(26)20-15-28-30(23(20)14-18)19-10-8-9-17(2)12-19;;/h8-10,12-15,22H,3-7,11,16,27H2,1-2H3,(H,29,32);1H;1H2/t22-;;/m0../s1.
What are the key properties of [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride?
[(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride has a molecular weight of 525.09 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[[4-fluoro-1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] octanoate;sulfane;hydrochloride is sourced from PubChem (CID 165092925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).