methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C25H27ClF4N4O3 — CID 118561555

About methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 118561555) has the molecular formula C25H27ClF4N4O3 and a molecular weight of 542.96 g/mol. Its IUPAC name is methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 118561555
• Molecular Formula: C25H27ClF4N4O3
• Molecular Weight: 542.96 g/mol
• Exact Mass: 542.17
• IUPAC Name: methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(NC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)(CC1)CC2
• InChI: InChI=1S/C25H27ClF4N4O3/c1-37-21(35)23-5-8-24(9-6-23,10-7-23)31-22(36)33-11-4-17-19(14-33)34(32-20(17)25(28,29)30)13-15-2-3-16(26)12-18(15)27/h2-3,12H,4-11,13-14H2,1H3,(H,31,36)
• InChIKey: FKGIRCLDEKNISA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 118561555) is methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)(CC1)CC2.

What is the InChIKey of methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is FKGIRCLDEKNISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N4O3/c1-37-21(35)23-5-8-24(9-6-23,10-7-23)31-22(36)33-11-4-17-19(14-33)34(32-20(17)25(28,29)30)13-15-2-3-16(26)12-18(15)27/h2-3,12H,4-11,13-14H2,1H3,(H,31,36).

What are the key properties of methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 542.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 118561555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).