ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride

C23H27Cl2F2N5O3 — CID 67497484

About ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride

ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride (PubChem CID 67497484) has the molecular formula C23H27Cl2F2N5O3 and a molecular weight of 530.40 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
• PubChem CID: 67497484
• Molecular Formula: C23H27Cl2F2N5O3
• Molecular Weight: 530.40 g/mol
• Exact Mass: 529.15
• IUPAC Name: ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
• SMILES: CCOC(=O)CN[C@@H](Cc1ccc(F)c(F)c1)C(=O)Nc1cc(-c2ccncc2)nn1CC.Cl.Cl
• InChI: InChI=1S/C23H25F2N5O3.2ClH/c1-3-30-21(13-19(29-30)16-7-9-26-10-8-16)28-23(32)20(27-14-22(31)33-4-2)12-15-5-6-17(24)18(25)11-15;;/h5-11,13,20,27H,3-4,12,14H2,1-2H3,(H,28,32);2*1H/t20-;;/m0../s1
• InChIKey: OFXMELLPXXJQJC-FJSYBICCSA-N
• XLogP: 3.79
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride?

The IUPAC name of ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride (CID 67497484) is ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride.

What is the SMILES notation for ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride?

The canonical SMILES for ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride is CCOC(=O)CN[C@@H](Cc1ccc(F)c(F)c1)C(=O)Nc1cc(-c2ccncc2)nn1CC.Cl.Cl.

What is the InChIKey of ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride?

The InChIKey is OFXMELLPXXJQJC-FJSYBICCSA-N. The full InChI is InChI=1S/C23H25F2N5O3.2ClH/c1-3-30-21(13-19(29-30)16-7-9-26-10-8-16)28-23(32)20(27-14-22(31)33-4-2)12-15-5-6-17(24)18(25)11-15;;/h5-11,13,20,27H,3-4,12,14H2,1-2H3,(H,28,32);2*1H/t20-;;/m0../s1.

What are the key properties of ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride?

ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride has a molecular weight of 530.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride is sourced from PubChem (CID 67497484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).