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

C23H27ClF4N4O — CID 118561387

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone (PubChem CID 118561387) has the molecular formula C23H27ClF4N4O and a molecular weight of 486.94 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone
• PubChem CID: 118561387
• Molecular Formula: C23H27ClF4N4O
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.18
• IUPAC Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone
• SMILES: CC1(C)CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1
• InChI: InChI=1S/C23H27ClF4N4O/c1-22(2)11-14(5-7-29-22)9-20(33)31-8-6-17-19(13-31)32(30-21(17)23(26,27)28)12-15-3-4-16(24)10-18(15)25/h3-4,10,14,29H,5-9,11-13H2,1-2H3
• InChIKey: LEHMLVXLGXIORI-UHFFFAOYSA-N
• XLogP: 4.80
• 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	486.94
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone (CID 118561387) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone.

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

The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone is CC1(C)CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1.

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

The InChIKey is LEHMLVXLGXIORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF4N4O/c1-22(2)11-14(5-7-29-22)9-20(33)31-8-6-17-19(13-31)32(30-21(17)23(26,27)28)12-15-3-4-16(24)10-18(15)25/h3-4,10,14,29H,5-9,11-13H2,1-2H3.

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone has a molecular weight of 486.94 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2,2-dimethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 118561387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).