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

C28H38F3N7O — CID 176986617

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

1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176986617) has the molecular formula C28H38F3N7O and a molecular weight of 545.65 g/mol. Its IUPAC name is 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176986617
• Molecular Formula: C28H38F3N7O
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.31
• IUPAC Name: 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(C(F)(F)F)ncc43)nn2C2CCN(CC3CCNCC3)CC2)C1
• InChI: InChI=1S/C28H38F3N7O/c1-19(39)36-14-8-24-23(18-36)27(37-11-2-3-21-15-26(28(29,30)31)33-16-25(21)37)34-38(24)22-6-12-35(13-7-22)17-20-4-9-32-10-5-20/h15-16,20,22,32H,2-14,17-18H2,1H3
• InChIKey: RHUCUFUCNVWHKO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176986617) is 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(C(F)(F)F)ncc43)nn2C2CCN(CC3CCNCC3)CC2)C1.

What is the InChIKey of 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is RHUCUFUCNVWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O/c1-19(39)36-14-8-24-23(18-36)27(37-11-2-3-21-15-26(28(29,30)31)33-16-25(21)37)34-38(24)22-6-12-35(13-7-22)17-20-4-9-32-10-5-20/h15-16,20,22,32H,2-14,17-18H2,1H3.

What are the key properties of 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 545.65 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176986617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).