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;hydrochloride

C23H28Cl2F4N4O — CID 130203007

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;hydrochloride

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;hydrochloride (PubChem CID 130203007) has the molecular formula C23H28Cl2F4N4O and a molecular weight of 523.40 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;hydrochloride.

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;hydrochloride
• PubChem CID: 130203007
• Molecular Formula: C23H28Cl2F4N4O
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.16
• 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;hydrochloride
• SMILES: CCN1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.Cl
• InChI: InChI=1S/C23H27ClF4N4O.ClH/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;1H
• InChIKey: OQKGUJVDAFJPFT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	5.17
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;hydrochloride?

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;hydrochloride (CID 130203007) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is CCN1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.Cl.

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;hydrochloride?

The InChIKey is OQKGUJVDAFJPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF4N4O.ClH/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;1H.

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;hydrochloride?

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;hydrochloride has a molecular weight of 523.40 g/mol, XLogP of 5.17, 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;hydrochloride is sourced from PubChem (CID 130203007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).