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

C24H29ClF4N4O — CID 118561228

About 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 118561228) has the molecular formula C24H29ClF4N4O and a molecular weight of 500.97 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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)ethanone
• PubChem CID: 118561228
• Molecular Formula: C24H29ClF4N4O
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
• SMILES: CC(C)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C24H29ClF4N4O/c1-15(2)31-8-5-16(6-9-31)11-22(34)32-10-7-19-21(14-32)33(30-23(19)24(27,28)29)13-17-3-4-18(25)12-20(17)26/h3-4,12,15-16H,5-11,13-14H2,1-2H3
• InChIKey: PLQZNCSTWLBJFV-UHFFFAOYSA-N
• XLogP: 5.14
• 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	500.97
LogP ≤ 5	5.14
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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)ethanone (CID 118561228) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)ethanone is CC(C)N1CCC(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-propan-2-ylpiperidin-4-yl)ethanone?

The InChIKey is PLQZNCSTWLBJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF4N4O/c1-15(2)31-8-5-16(6-9-31)11-22(34)32-10-7-19-21(14-32)33(30-23(19)24(27,28)29)13-17-3-4-18(25)12-20(17)26/h3-4,12,15-16H,5-11,13-14H2,1-2H3.

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-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 500.97 g/mol, XLogP of 5.14, 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-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 118561228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).