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

C22H25ClF4N4O — CID 118561528

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2-methylpiperidin-4-yl)ethanone (PubChem CID 118561528) has the molecular formula C22H25ClF4N4O and a molecular weight of 472.91 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-(2-methylpiperidin-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-(2-methylpiperidin-4-yl)ethanone
• PubChem CID: 118561528
• Molecular Formula: C22H25ClF4N4O
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2-methylpiperidin-4-yl)ethanone
• SMILES: CC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1
• InChI: InChI=1S/C22H25ClF4N4O/c1-13-8-14(4-6-28-13)9-20(32)30-7-5-17-19(12-30)31(29-21(17)22(25,26)27)11-15-2-3-16(23)10-18(15)24/h2-3,10,13-14,28H,4-9,11-12H2,1H3
• InChIKey: PAXQQJVNMULWBG-UHFFFAOYSA-N
• XLogP: 4.41
• 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	472.91
LogP ≤ 5	4.41
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-(2-methylpiperidin-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-(2-methylpiperidin-4-yl)ethanone (CID 118561528) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2-methylpiperidin-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-(2-methylpiperidin-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-(2-methylpiperidin-4-yl)ethanone is CC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1.

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-(2-methylpiperidin-4-yl)ethanone?

The InChIKey is PAXQQJVNMULWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF4N4O/c1-13-8-14(4-6-28-13)9-20(32)30-7-5-17-19(12-30)31(29-21(17)22(25,26)27)11-15-2-3-16(23)10-18(15)24/h2-3,10,13-14,28H,4-9,11-12H2,1H3.

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-(2-methylpiperidin-4-yl)ethanone?

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(2-methylpiperidin-4-yl)ethanone has a molecular weight of 472.91 g/mol, XLogP of 4.41, 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-(2-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 118561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).