1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H33F2N7O — CID 176986468

About 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176986468) has the molecular formula C28H33F2N7O and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176986468
• Molecular Formula: C28H33F2N7O
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.27
• IUPAC Name: 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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(-c5ccn(C)n5)c(C(F)F)cc43)nn2C2[C@@H]3CNC[C@H]2C3)C1
• InChI: InChI=1S/C28H33F2N7O/c1-16(38)35-9-6-24-22(15-35)28(33-37(24)26-18-10-19(26)14-31-13-18)36-7-3-4-17-11-20(23-5-8-34(2)32-23)21(27(29)30)12-25(17)36/h5,8,11-12,18-19,26-27,31H,3-4,6-7,9-10,13-15H2,1-2H3/t18-,19+,26?
• InChIKey: RMJMXIRMRLCCTK-ULZZTYQWSA-N
• XLogP: 3.99
• TPSA: 71.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176986468) is 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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(-c5ccn(C)n5)c(C(F)F)cc43)nn2C2[C@@H]3CNC[C@H]2C3)C1.

What is the InChIKey of 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is RMJMXIRMRLCCTK-ULZZTYQWSA-N. The full InChI is InChI=1S/C28H33F2N7O/c1-16(38)35-9-6-24-22(15-35)28(33-37(24)26-18-10-19(26)14-31-13-18)36-7-3-4-17-11-20(23-5-8-34(2)32-23)21(27(29)30)12-25(17)36/h5,8,11-12,18-19,26-27,31H,3-4,6-7,9-10,13-15H2,1-2H3/t18-,19+,26?.

What are the key properties of 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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 521.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-3-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 176986468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).