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

C22H22ClF7N4O — CID 118561646

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 118561646) has the molecular formula C22H22ClF7N4O and a molecular weight of 526.88 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-[4-(trifluoromethyl)piperidin-1-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-[4-(trifluoromethyl)piperidin-1-yl]ethanone
• PubChem CID: 118561646
• Molecular Formula: C22H22ClF7N4O
• Molecular Weight: 526.88 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
• SMILES: O=C(CN1CCC(C(F)(F)F)CC1)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
• InChI: InChI=1S/C22H22ClF7N4O/c23-15-2-1-13(17(24)9-15)10-34-18-11-33(8-5-16(18)20(31-34)22(28,29)30)19(35)12-32-6-3-14(4-7-32)21(25,26)27/h1-2,9,14H,3-8,10-12H2
• InChIKey: KKCDAXZECNIZOO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.88
LogP ≤ 5	4.90
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-[4-(trifluoromethyl)piperidin-1-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-[4-(trifluoromethyl)piperidin-1-yl]ethanone (CID 118561646) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-[4-(trifluoromethyl)piperidin-1-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-[4-(trifluoromethyl)piperidin-1-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-[4-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CN1CCC(C(F)(F)F)CC1)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-[4-(trifluoromethyl)piperidin-1-yl]ethanone?

The InChIKey is KKCDAXZECNIZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF7N4O/c23-15-2-1-13(17(24)9-15)10-34-18-11-33(8-5-16(18)20(31-34)22(28,29)30)19(35)12-32-6-3-14(4-7-32)21(25,26)27/h1-2,9,14H,3-8,10-12H2.

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-[4-(trifluoromethyl)piperidin-1-yl]ethanone?

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 526.88 g/mol, XLogP of 4.90, 4 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-[4-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).