1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H29BrF2N4O2 — CID 139398997

About 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398997) has the molecular formula C24H29BrF2N4O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 139398997
• Molecular Formula: C24H29BrF2N4O2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(Br)c(OC(F)F)cc43)nn2C2CCCCC2)C1
• InChI: InChI=1S/C24H29BrF2N4O2/c1-15(32)29-11-9-20-18(14-29)23(28-31(20)17-7-3-2-4-8-17)30-10-5-6-16-12-19(25)22(13-21(16)30)33-24(26)27/h12-13,17,24H,2-11,14H2,1H3
• InChIKey: VTVVKIHBNQSOPE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398997) is 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(Br)c(OC(F)F)cc43)nn2C2CCCCC2)C1.

What is the InChIKey of 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is VTVVKIHBNQSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N4O2/c1-15(32)29-11-9-20-18(14-29)23(28-31(20)17-7-3-2-4-8-17)30-10-5-6-16-12-19(25)22(13-21(16)30)33-24(26)27/h12-13,17,24H,2-11,14H2,1H3.

What are the key properties of 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 523.42 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-bromo-7-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).