6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid

C39H44F2N10O4 — CID 176986485

About 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid

6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 176986485) has the molecular formula C39H44F2N10O4 and a molecular weight of 754.84 g/mol. Its IUPAC name is 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• PubChem CID: 176986485
• Molecular Formula: C39H44F2N10O4
• Molecular Weight: 754.84 g/mol
• Exact Mass: 754.35
• IUPAC Name: 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CC3(C2)CN(C(=O)C2CCN(c4ccc(C(=O)O)nn4)CC2)C3)C1
• InChI: InChI=1S/C39H44F2N10O4/c1-23(52)48-13-9-32-30(20-48)36(50-10-3-4-25-14-28(26-18-42-46(2)19-26)29(35(40)41)15-33(25)50)45-51(32)27-16-39(17-27)21-49(22-39)37(53)24-7-11-47(12-8-24)34-6-5-31(38(54)55)43-44-34/h5-6,14-15,18-19,24,27,35H,3-4,7-13,16-17,20-22H2,1-2H3,(H,54,55)
• InChIKey: PQNMQEYTVSZBTH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 145.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.84
LogP ≤ 5	4.78
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-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid (CID 176986485) is 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CC3(C2)CN(C(=O)C2CCN(c4ccc(C(=O)O)nn4)CC2)C3)C1.

What is the InChIKey of 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The InChIKey is PQNMQEYTVSZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N10O4/c1-23(52)48-13-9-32-30(20-48)36(50-10-3-4-25-14-28(26-18-42-46(2)19-26)29(35(40)41)15-33(25)50)45-51(32)27-16-39(17-27)21-49(22-39)37(53)24-7-11-47(12-8-24)34-6-5-31(38(54)55)43-44-34/h5-6,14-15,18-19,24,27,35H,3-4,7-13,16-17,20-22H2,1-2H3,(H,54,55).

What are the key properties of 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 754.84 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[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]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 176986485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).