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

C26H28ClF4N3O3 — CID 118561325

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

methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 118561325) has the molecular formula C26H28ClF4N3O3 and a molecular weight of 541.97 g/mol. Its IUPAC name is methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 118561325
• Molecular Formula: C26H28ClF4N3O3
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.18
• IUPAC Name: methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)(CC1)CC2
• InChI: InChI=1S/C26H28ClF4N3O3/c1-37-23(36)25-8-5-24(6-9-25,7-10-25)13-21(35)33-11-4-18-20(15-33)34(32-22(18)26(29,30)31)14-16-2-3-17(27)12-19(16)28/h2-3,12H,4-11,13-15H2,1H3
• InChIKey: WXUYSBPJYKNSBY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 118561325) is methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

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

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

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

The InChIKey is WXUYSBPJYKNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4N3O3/c1-37-23(36)25-8-5-24(6-9-25,7-10-25)13-21(35)33-11-4-18-20(15-33)34(32-22(18)26(29,30)31)14-16-2-3-17(27)12-19(16)28/h2-3,12H,4-11,13-15H2,1H3.

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

methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 541.97 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 118561325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).