ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate

C21H24F4N4O3 — CID 118561422

About ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (PubChem CID 118561422) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
• PubChem CID: 118561422
• Molecular Formula: C21H24F4N4O3
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
• SMILES: CCOC(=O)CCNCC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
• InChI: InChI=1S/C21H24F4N4O3/c1-2-32-19(31)7-9-26-11-18(30)28-10-8-16-17(13-28)29(27-20(16)21(23,24)25)12-14-3-5-15(22)6-4-14/h3-6,26H,2,7-13H2,1H3
• InChIKey: TYHCJRNMCHKMPR-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate (CID 118561422) is ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is CCOC(=O)CCNCC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.

What is the InChIKey of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

The InChIKey is TYHCJRNMCHKMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O3/c1-2-32-19(31)7-9-26-11-18(30)28-10-8-16-17(13-28)29(27-20(16)21(23,24)25)12-14-3-5-15(22)6-4-14/h3-6,26H,2,7-13H2,1H3.

What are the key properties of ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate?

ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate has a molecular weight of 456.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 118561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).