1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride

C21H24Cl2F4N4O — CID 118561470

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride (PubChem CID 118561470) has the molecular formula C21H24Cl2F4N4O and a molecular weight of 495.35 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-piperidin-4-ylethanone;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-piperidin-4-ylethanone;hydrochloride
• PubChem CID: 118561470
• Molecular Formula: C21H24Cl2F4N4O
• Molecular Weight: 495.35 g/mol
• Exact Mass: 494.13
• IUPAC Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
• SMILES: Cl.O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
• InChI: InChI=1S/C21H23ClF4N4O.ClH/c22-15-2-1-14(17(23)10-15)11-30-18-12-29(19(31)9-13-3-6-27-7-4-13)8-5-16(18)20(28-30)21(24,25)26;/h1-2,10,13,27H,3-9,11-12H2;1H
• InChIKey: MRYFJGGGQYXUOK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	4.44
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-piperidin-4-ylethanone;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-piperidin-4-ylethanone;hydrochloride (CID 118561470) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;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-piperidin-4-ylethanone;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-piperidin-4-ylethanone;hydrochloride is Cl.O=C(CC1CCNCC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.

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-piperidin-4-ylethanone;hydrochloride?

The InChIKey is MRYFJGGGQYXUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O.ClH/c22-15-2-1-14(17(23)10-15)11-30-18-12-29(19(31)9-13-3-6-27-7-4-13)8-5-16(18)20(28-30)21(24,25)26;/h1-2,10,13,27H,3-9,11-12H2;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-piperidin-4-ylethanone;hydrochloride?

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride has a molecular weight of 495.35 g/mol, XLogP of 4.44, 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-piperidin-4-ylethanone;hydrochloride is sourced from PubChem (CID 118561470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).