6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid

C39H46F2N10O3 — CID 177132265

About 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid

6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid (PubChem CID 177132265) has the molecular formula C39H46F2N10O3 and a molecular weight of 740.86 g/mol. Its IUPAC name is 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid
• PubChem CID: 177132265
• Molecular Formula: C39H46F2N10O3
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.37
• IUPAC Name: 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C4CC3CN(c3ccc(C(=O)O)nn3)C4)CC2)C1
• InChI: InChI=1S/C39H46F2N10O3/c1-23(52)48-13-9-34-32(22-48)38(50-10-3-4-24-15-29(27-17-42-46(2)18-27)30(37(40)41)16-35(24)50)45-51(34)28-7-11-47(12-8-28)21-31-25-14-26(31)20-49(19-25)36-6-5-33(39(53)54)43-44-36/h5-6,15-18,25-26,28,31,37H,3-4,7-14,19-22H2,1-2H3,(H,53,54)
• InChIKey: WJFZHRAGCATLGL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 128.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid (CID 177132265) is 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C4CC3CN(c3ccc(C(=O)O)nn3)C4)CC2)C1.

What is the InChIKey of 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid?

The InChIKey is WJFZHRAGCATLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N10O3/c1-23(52)48-13-9-34-32(22-48)38(50-10-3-4-24-15-29(27-17-42-46(2)18-27)30(37(40)41)16-35(24)50)45-51(34)28-7-11-47(12-8-28)21-31-25-14-26(31)20-49(19-25)36-6-5-33(39(53)54)43-44-36/h5-6,15-18,25-26,28,31,37H,3-4,7-14,19-22H2,1-2H3,(H,53,54).

What are the key properties of 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid?

6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid has a molecular weight of 740.86 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[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]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177132265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).