1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C33H42F2N8O — CID 177132131

About 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177132131) has the molecular formula C33H42F2N8O and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177132131
• Molecular Formula: C33H42F2N8O
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.34
• IUPAC Name: 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CN(C2CNC2)C3)C1
• InChI: InChI=1S/C33H42F2N8O/c1-21(44)40-11-7-29-28(18-40)32(38-43(29)24-5-8-33(9-6-24)19-41(20-33)25-15-36-16-25)42-10-3-4-22-12-26(23-14-37-39(2)17-23)27(31(34)35)13-30(22)42/h12-14,17,24-25,31,36H,3-11,15-16,18-20H2,1-2H3
• InChIKey: LPVOVPCGJDPVKA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 74.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177132131) is 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CN(C2CNC2)C3)C1.

What is the InChIKey of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is LPVOVPCGJDPVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N8O/c1-21(44)40-11-7-29-28(18-40)32(38-43(29)24-5-8-33(9-6-24)19-41(20-33)25-15-36-16-25)42-10-3-4-22-12-26(23-14-37-39(2)17-23)27(31(34)35)13-30(22)42/h12-14,17,24-25,31,36H,3-11,15-16,18-20H2,1-2H3.

What are the key properties of 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 604.75 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177132131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).