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

C25H28F4N4O3 — CID 118561441

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

[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 118561441) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
• PubChem CID: 118561441
• Molecular Formula: C25H28F4N4O3
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.21
• IUPAC Name: [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
• SMILES: O=C(O)NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
• InChI: InChI=1S/C25H28F4N4O3/c26-17-3-1-16(2-4-17)14-33-19-15-32(12-5-18(19)21(31-33)25(27,28)29)20(34)13-23-6-9-24(10-7-23,11-8-23)30-22(35)36/h1-4,30H,5-15H2,(H,35,36)
• InChIKey: AOESEGPPSNZLKI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 118561441) is [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

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

The canonical SMILES for [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is O=C(O)NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.

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

The InChIKey is AOESEGPPSNZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c26-17-3-1-16(2-4-17)14-33-19-15-32(12-5-18(19)21(31-33)25(27,28)29)20(34)13-23-6-9-24(10-7-23,11-8-23)30-22(35)36/h1-4,30H,5-15H2,(H,35,36).

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

[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 508.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 118561441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).