ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C25H28F5N3O3 — CID 118570116

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

ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118570116) has the molecular formula C25H28F5N3O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• PubChem CID: 118570116
• Molecular Formula: C25H28F5N3O3
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.21
• IUPAC Name: ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4F)c3C2)CC1
• InChI: InChI=1S/C25H28F5N3O3/c1-2-36-24(35)16-5-3-15(4-6-16)11-22(34)32-10-9-19-21(14-32)33(31-23(19)25(28,29)30)13-17-7-8-18(26)12-20(17)27/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3
• InChIKey: LTTWXARCGUNLDY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118570116) is ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4F)c3C2)CC1.

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

The InChIKey is LTTWXARCGUNLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O3/c1-2-36-24(35)16-5-3-15(4-6-16)11-22(34)32-10-9-19-21(14-32)33(31-23(19)25(28,29)30)13-17-7-8-18(26)12-20(17)27/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3.

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

ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118570116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).