3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C49H66F2N10O4 — CID 176984332

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 176984332) has the molecular formula C49H66F2N10O4 and a molecular weight of 897.13 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 176984332
• Molecular Formula: C49H66F2N10O4
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.52
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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(C(=O)COCCOCC3CCN(CC4CCN(c5ccccc5)CC4)CC3)CC2)C1
• InChI: InChI=1S/C49H66F2N10O4/c1-52-49(63)59-24-16-44-43(32-59)48(60-17-6-7-37-27-41(38-29-53-55(2)31-38)42(47(50)51)28-45(37)60)54-61(44)40-14-22-58(23-15-40)46(62)34-65-26-25-64-33-36-10-18-56(19-11-36)30-35-12-20-57(21-13-35)39-8-4-3-5-9-39/h3-5,8-9,27-29,31,35-36,40,47H,6-7,10-26,30,32-34H2,1-2H3,(H,52,63)
• InChIKey: JBHOWXXOECHZER-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 116.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.13
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 176984332) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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(C(=O)COCCOCC3CCN(CC4CCN(c5ccccc5)CC4)CC3)CC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is JBHOWXXOECHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66F2N10O4/c1-52-49(63)59-24-16-44-43(32-59)48(60-17-6-7-37-27-41(38-29-53-55(2)31-38)42(47(50)51)28-45(37)60)54-61(44)40-14-22-58(23-15-40)46(62)34-65-26-25-64-33-36-10-18-56(19-11-36)30-35-12-20-57(21-13-35)39-8-4-3-5-9-39/h3-5,8-9,27-29,31,35-36,40,47H,6-7,10-26,30,32-34H2,1-2H3,(H,52,63).

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 897.13 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 11 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]-N-methyl-1-[1-[2-[2-[[1-[(1-phenylpiperidin-4-yl)methyl]piperidin-4-yl]methoxy]ethoxy]acetyl]piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176984332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).