methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate

C25H27F4N3O3 — CID 118561484

About methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 118561484) has the molecular formula C25H27F4N3O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 118561484
• Molecular Formula: C25H27F4N3O3
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.20
• IUPAC Name: methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
• InChI: InChI=1S/C25H27F4N3O3/c1-35-22(34)24-10-7-23(8-11-24,9-12-24)21(33)31-13-6-18-19(15-31)32(30-20(18)25(27,28)29)14-16-2-4-17(26)5-3-16/h2-5H,6-15H2,1H3
• InChIKey: KSNSYMSDMVVVCJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate (CID 118561484) is methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.

What is the InChIKey of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is KSNSYMSDMVVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3/c1-35-22(34)24-10-7-23(8-11-24,9-12-24)21(33)31-13-6-18-19(15-31)32(30-20(18)25(27,28)29)14-16-2-4-17(26)5-3-16/h2-5H,6-15H2,1H3.

What are the key properties of methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 118561484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).