1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C33H42F4N8O — CID 177132039

About 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177132039) has the molecular formula C33H42F4N8O and a molecular weight of 642.75 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177132039
• Molecular Formula: C33H42F4N8O
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.34
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-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)nn2C2CCN(CC3CCNCC3)CC2(F)F)C1
• InChI: InChI=1S/C33H42F4N8O/c1-21(46)43-13-7-28-27(19-43)32(40-45(28)30-8-12-42(20-33(30,36)37)17-22-5-9-38-10-6-22)44-11-3-4-23-14-25(24-16-39-41(2)18-24)26(31(34)35)15-29(23)44/h14-16,18,22,30-31,38H,3-13,17,19-20H2,1-2H3
• InChIKey: JEBBMXPZBLRXCK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 74.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	5.09
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-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177132039) is 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-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-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-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)nn2C2CCN(CC3CCNCC3)CC2(F)F)C1.

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

The InChIKey is JEBBMXPZBLRXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F4N8O/c1-21(46)43-13-7-28-27(19-43)32(40-45(28)30-8-12-42(20-33(30,36)37)17-22-5-9-38-10-6-22)44-11-3-4-23-14-25(24-16-39-41(2)18-24)26(31(34)35)15-29(23)44/h14-16,18,22,30-31,38H,3-13,17,19-20H2,1-2H3.

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

1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 642.75 g/mol, XLogP of 5.09, 6 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-[3,3-difluoro-1-(piperidin-4-ylmethyl)piperidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177132039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).