1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone

C33H41F2N8O2+ — CID 176983257

About 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone (PubChem CID 176983257) has the molecular formula C33H41F2N8O2+ and a molecular weight of 619.74 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone
• PubChem CID: 176983257
• Molecular Formula: C33H41F2N8O2+
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.33
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone
• SMILES: CC(=O)[N+]1=Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn(C3CCN(C(=O)C4CCNCC4)CC3)c2CC1
• InChI: InChI=1S/C33H41F2N8O2/c1-21(44)41-15-9-29-28(20-41)32(38-43(29)25-7-13-40(14-8-25)33(45)22-5-10-36-11-6-22)42-12-3-4-23-16-26(24-18-37-39(2)19-24)27(31(34)35)17-30(23)42/h16-20,22,25,31,36H,3-15H2,1-2H3/q+1
• InChIKey: INQWGKNTJJVSEN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone?

The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone (CID 176983257) is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone.

What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone is CC(=O)[N+]1=Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn(C3CCN(C(=O)C4CCNCC4)CC3)c2CC1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone?

The InChIKey is INQWGKNTJJVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N8O2/c1-21(44)41-15-9-29-28(20-41)32(38-43(29)25-7-13-40(14-8-25)33(45)22-5-10-36-11-6-22)42-12-3-4-23-16-26(24-18-37-39(2)19-24)27(31(34)35)17-30(23)42/h16-20,22,25,31,36H,3-15H2,1-2H3/q+1.

What are the key properties of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone?

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone has a molecular weight of 619.74 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-6,7-dihydropyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone is sourced from PubChem (CID 176983257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).