4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid

C39H45F2N7O3 — CID 177123553

About 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid

4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid (PubChem CID 177123553) has the molecular formula C39H45F2N7O3 and a molecular weight of 697.83 g/mol. Its IUPAC name is 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid
• PubChem CID: 177123553
• Molecular Formula: C39H45F2N7O3
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.36
• IUPAC Name: 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CCN(c2ccc(C(=O)O)cc2)CC3)C1
• InChI: InChI=1S/C39H45F2N7O3/c1-25(49)46-17-11-34-33(24-46)37(47-16-3-4-27-20-31(28-22-42-44(2)23-28)32(36(40)41)21-35(27)47)43-48(34)30-9-12-39(13-10-30)14-18-45(19-15-39)29-7-5-26(6-8-29)38(50)51/h5-8,20-23,30,36H,3-4,9-19,24H2,1-2H3,(H,50,51)
• InChIKey: TYAYTUDURXIAOM-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.31
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 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid?

The IUPAC name of 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid (CID 177123553) is 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid.

What is the SMILES notation for 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid?

The canonical SMILES for 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CCN(c2ccc(C(=O)O)cc2)CC3)C1.

What is the InChIKey of 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid?

The InChIKey is TYAYTUDURXIAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N7O3/c1-25(49)46-17-11-34-33(24-46)37(47-16-3-4-27-20-31(28-22-42-44(2)23-28)32(36(40)41)21-35(27)47)43-48(34)30-9-12-39(13-10-30)14-18-45(19-15-39)29-7-5-26(6-8-29)38(50)51/h5-8,20-23,30,36H,3-4,9-19,24H2,1-2H3,(H,50,51).

What are the key properties of 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid?

4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid has a molecular weight of 697.83 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]benzoic acid is sourced from PubChem (CID 177123553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).