1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C34H44F2N8O — CID 177132302

About 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177132302) has the molecular formula C34H44F2N8O and a molecular weight of 618.78 g/mol. Its IUPAC name is 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177132302
• Molecular Formula: C34H44F2N8O
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.36
• IUPAC Name: 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C4CNCC3C4)CC2)C1
• InChI: InChI=1S/C34H44F2N8O/c1-21(45)42-11-7-31-30(20-42)34(39-44(31)26-5-9-41(10-6-26)19-29-23-12-24(29)16-37-15-23)43-8-3-4-22-13-27(25-17-38-40(2)18-25)28(33(35)36)14-32(22)43/h13-14,17-18,23-24,26,29,33,37H,3-12,15-16,19-20H2,1-2H3
• InChIKey: KHQSFLAYJYJQCV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 74.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177132302) is 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C4CNCC3C4)CC2)C1.

What is the InChIKey of 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is KHQSFLAYJYJQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N8O/c1-21(45)42-11-7-31-30(20-42)34(39-44(31)26-5-9-41(10-6-26)19-29-23-12-24(29)16-37-15-23)43-8-3-4-22-13-27(25-17-38-40(2)18-25)28(33(35)36)14-32(22)43/h13-14,17-18,23-24,26,29,33,37H,3-12,15-16,19-20H2,1-2H3.

What are the key properties of 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 618.78 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(3-azabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177132302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).