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

C23H27ClF4N4O — CID 118561389

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-ethylpiperidin-4-yl)ethanone (PubChem CID 118561389) 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-(1-ethylpiperidin-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-(1-ethylpiperidin-4-yl)ethanone
• PubChem CID: 118561389
• 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-(1-ethylpiperidin-4-yl)ethanone
• SMILES: CCN1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C23H27ClF4N4O/c1-2-30-8-5-15(6-9-30)11-21(33)31-10-7-18-20(14-31)32(29-22(18)23(26,27)28)13-16-3-4-17(24)12-19(16)25/h3-4,12,15H,2,5-11,13-14H2,1H3
• InChIKey: MJVHQSYORGLIJG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
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-(1-ethylpiperidin-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-(1-ethylpiperidin-4-yl)ethanone (CID 118561389) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-ethylpiperidin-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-(1-ethylpiperidin-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-(1-ethylpiperidin-4-yl)ethanone is CCN1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.

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-(1-ethylpiperidin-4-yl)ethanone?

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

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-(1-ethylpiperidin-4-yl)ethanone?

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-ethylpiperidin-4-yl)ethanone has a molecular weight of 486.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 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-(1-ethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 118561389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).