6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid

C40H45F2N9O3 — CID 177132234

About 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid

6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid (PubChem CID 177132234) has the molecular formula C40H45F2N9O3 and a molecular weight of 737.86 g/mol. Its IUPAC name is 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid
• PubChem CID: 177132234
• Molecular Formula: C40H45F2N9O3
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.36
• IUPAC Name: 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CCC(C#Cc4ccc(C(=O)O)nn4)CC3)CC2)C1
• InChI: InChI=1S/C40H45F2N9O3/c1-25(52)49-19-15-36-34(24-49)39(50-16-3-4-27-20-32(28-22-43-47(2)23-28)33(38(41)42)21-37(27)50)46-51(36)31-13-17-48(18-14-31)30-10-6-26(7-11-30)5-8-29-9-12-35(40(53)54)45-44-29/h9,12,20-23,26,30-31,38H,3-4,6-7,10-11,13-19,24H2,1-2H3,(H,53,54)
• InChIKey: SPXYIHVHXIBSQI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid (CID 177132234) is 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CCC(C#Cc4ccc(C(=O)O)nn4)CC3)CC2)C1.

What is the InChIKey of 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid?

The InChIKey is SPXYIHVHXIBSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N9O3/c1-25(52)49-19-15-36-34(24-49)39(50-16-3-4-27-20-32(28-22-43-47(2)23-28)33(38(41)42)21-37(27)50)46-51(36)31-13-17-48(18-14-31)30-10-6-26(7-11-30)5-8-29-9-12-35(40(53)54)45-44-29/h9,12,20-23,26,30-31,38H,3-4,6-7,10-11,13-19,24H2,1-2H3,(H,53,54).

What are the key properties of 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid?

6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid has a molecular weight of 737.86 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[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]cyclohexyl]ethynyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177132234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).