ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

C23H28Cl3N5O3 — CID 87422360

About ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride

ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (PubChem CID 87422360) has the molecular formula C23H28Cl3N5O3 and a molecular weight of 528.87 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
• PubChem CID: 87422360
• Molecular Formula: C23H28Cl3N5O3
• Molecular Weight: 528.87 g/mol
• Exact Mass: 527.13
• IUPAC Name: ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
• SMILES: CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccnc(Cl)c2)nn1CC.Cl.Cl
• InChI: InChI=1S/C23H26ClN5O3.2ClH/c1-3-29-21(14-18(28-29)17-10-11-25-20(24)13-17)27-23(31)19(26-15-22(30)32-4-2)12-16-8-6-5-7-9-16;;/h5-11,13-14,19,26H,3-4,12,15H2,1-2H3,(H,27,31);2*1H/t19-;;/m0../s1
• InChIKey: LIJMEFHKVACGAX-TXEPZDRESA-N
• XLogP: 4.16
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.87
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride (CID 87422360) is ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccnc(Cl)c2)nn1CC.Cl.Cl.

What is the InChIKey of ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?

The InChIKey is LIJMEFHKVACGAX-TXEPZDRESA-N. The full InChI is InChI=1S/C23H26ClN5O3.2ClH/c1-3-29-21(14-18(28-29)17-10-11-25-20(24)13-17)27-23(31)19(26-15-22(30)32-4-2)12-16-8-6-5-7-9-16;;/h5-11,13-14,19,26H,3-4,12,15H2,1-2H3,(H,27,31);2*1H/t19-;;/m0../s1.

What are the key properties of ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride?

ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride has a molecular weight of 528.87 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride is sourced from PubChem (CID 87422360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).