6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide

C39H47F2N11O4 — CID 176986302

About 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide

6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176986302) has the molecular formula C39H47F2N11O4 and a molecular weight of 771.87 g/mol. Its IUPAC name is 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176986302
• Molecular Formula: C39H47F2N11O4
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.38
• IUPAC Name: 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)COC3CCN(c4ccc(C(N)=O)nn4)CC3)CC2)C1
• InChI: InChI=1S/C39H47F2N11O4/c1-24(53)50-17-11-33-31(22-50)39(51-12-3-4-25-18-29(26-20-43-47(2)21-26)30(37(40)41)19-34(25)51)46-52(33)27-7-13-49(14-8-27)36(54)23-56-28-9-15-48(16-10-28)35-6-5-32(38(42)55)44-45-35/h5-6,18-21,27-28,37H,3-4,7-17,22-23H2,1-2H3,(H2,42,55)
• InChIKey: OJJBHFORUNLDJC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 160.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide (CID 176986302) is 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)COC3CCN(c4ccc(C(N)=O)nn4)CC3)CC2)C1.

What is the InChIKey of 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is OJJBHFORUNLDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N11O4/c1-24(53)50-17-11-33-31(22-50)39(51-12-3-4-25-18-29(26-20-43-47(2)21-26)30(37(40)41)19-34(25)51)46-52(33)27-7-13-49(14-8-27)36(54)23-56-28-9-15-48(16-10-28)35-6-5-32(38(42)55)44-45-35/h5-6,18-21,27-28,37H,3-4,7-17,22-23H2,1-2H3,(H2,42,55).

What are the key properties of 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide?

6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 771.87 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethoxy]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176986302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).