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

C26H29F6N3O3 — CID 118561500

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

ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 118561500) has the molecular formula C26H29F6N3O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 118561500
• Molecular Formula: C26H29F6N3O3
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.21
• IUPAC Name: ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(C(F)(F)F)cc4)c3C2)CC1
• InChI: InChI=1S/C26H29F6N3O3/c1-2-38-24(37)18-7-3-16(4-8-18)13-22(36)34-12-11-20-21(15-34)35(33-23(20)26(30,31)32)14-17-5-9-19(10-6-17)25(27,28)29/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3
• InChIKey: BBIFUDNWNJRRFM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate (CID 118561500) is ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(C(F)(F)F)cc4)c3C2)CC1.

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

The InChIKey is BBIFUDNWNJRRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O3/c1-2-38-24(37)18-7-3-16(4-8-18)13-22(36)34-12-11-20-21(15-34)35(33-23(20)26(30,31)32)14-17-5-9-19(10-6-17)25(27,28)29/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3.

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

ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-oxo-2-[3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).