2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

C23H25ClF4N4O — CID 118561238

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 118561238) has the molecular formula C23H25ClF4N4O and a molecular weight of 484.93 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
• PubChem CID: 118561238
• Molecular Formula: C23H25ClF4N4O
• Molecular Weight: 484.93 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
• SMILES: O=C(CC1CC2CCC(C1)N2)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
• InChI: InChI=1S/C23H25ClF4N4O/c24-15-2-1-14(19(25)10-15)11-32-20-12-31(6-5-18(20)22(30-32)23(26,27)28)21(33)9-13-7-16-3-4-17(8-13)29-16/h1-2,10,13,16-17,29H,3-9,11-12H2
• InChIKey: XTPCPPTXKXETJN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.93
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 118561238) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is O=C(CC1CC2CCC(C1)N2)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.

What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

The InChIKey is XTPCPPTXKXETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O/c24-15-2-1-14(19(25)10-15)11-32-20-12-31(6-5-18(20)22(30-32)23(26,27)28)21(33)9-13-7-16-3-4-17(8-13)29-16/h1-2,10,13,16-17,29H,3-9,11-12H2.

What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 484.93 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 118561238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).