3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C58H80F3N15O6 — CID 176911077

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 176911077) has the molecular formula C58H80F3N15O6 and a molecular weight of 1140.37 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 176911077
• Molecular Formula: C58H80F3N15O6
• Molecular Weight: 1140.37 g/mol
• Exact Mass: 1139.64
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCOCCOCCOCCOCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)CC2)C1
• InChI: InChI=1S/C58H80F3N15O6/c1-62-58(78)74-18-12-51-50(39-74)57(75-15-4-6-42-32-48(43-36-66-69(2)37-43)49(56(60)61)34-52(42)75)68-76(51)46-10-16-71(17-11-46)40-55(77)63-13-24-79-26-28-81-30-31-82-29-27-80-25-23-70-19-21-72(22-20-70)54-35-53(64-41-65-54)67-45-8-5-14-73(38-45)47-9-3-7-44(59)33-47/h3,7,9,32-37,41,45-46,56H,4-6,8,10-31,38-40H2,1-2H3,(H,62,78)(H,63,77)(H,64,65,67)/t45-/m1/s1
• InChIKey: JHUNIWKNVWTVPQ-WBVITSLISA-N
• XLogP: 5.65
• TPSA: 188.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.37
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 176911077) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCOCCOCCOCCOCCN3CCN(c4cc(N[C@@H]5CCCN(c6cccc(F)c6)C5)ncn4)CC3)CC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is JHUNIWKNVWTVPQ-WBVITSLISA-N. The full InChI is InChI=1S/C58H80F3N15O6/c1-62-58(78)74-18-12-51-50(39-74)57(75-15-4-6-42-32-48(43-36-66-69(2)37-43)49(56(60)61)34-52(42)75)68-76(51)46-10-16-71(17-11-46)40-55(77)63-13-24-79-26-28-81-30-31-82-29-27-80-25-23-70-19-21-72(22-20-70)54-35-53(64-41-65-54)67-45-8-5-14-73(38-45)47-9-3-7-44(59)33-47/h3,7,9,32-37,41,45-46,56H,4-6,8,10-31,38-40H2,1-2H3,(H,62,78)(H,63,77)(H,64,65,67)/t45-/m1/s1.

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1140.37 g/mol, XLogP of 5.65, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[2-[2-[2-[2-[2-[2-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176911077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).