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

C26H31F4N3O3 — CID 118570153

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

ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118570153) has the molecular formula C26H31F4N3O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-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-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
• PubChem CID: 118570153
• Molecular Formula: C26H31F4N3O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.23
• IUPAC Name: ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-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(C(C)c4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/C26H31F4N3O3/c1-3-36-25(35)19-6-4-17(5-7-19)14-23(34)32-13-12-21-22(15-32)33(31-24(21)26(28,29)30)16(2)18-8-10-20(27)11-9-18/h8-11,16-17,19H,3-7,12-15H2,1-2H3
• InChIKey: QATPQFJXVIUEIF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-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-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118570153) is ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-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-[1-(4-fluorophenyl)ethyl]-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-[1-(4-fluorophenyl)ethyl]-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(C(C)c4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is QATPQFJXVIUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-3-36-25(35)19-6-4-17(5-7-19)14-23(34)32-13-12-21-22(15-32)33(31-24(21)26(28,29)30)16(2)18-8-10-20(27)11-9-18/h8-11,16-17,19H,3-7,12-15H2,1-2H3.

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

ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 5.29, 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-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118570153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).