4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C58H70F2N10O4 — CID 177123382

About 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 177123382) has the molecular formula C58H70F2N10O4 and a molecular weight of 1009.26 g/mol. Its IUPAC name is 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 177123382
• Molecular Formula: C58H70F2N10O4
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1008.55
• IUPAC Name: 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(N6CCC(n7nc(N8CCCc9cc(-c%10cn(C)cn%10)c(C(F)F)cc98)c8c7CCN(C(C)=O)C8)CC6)CC5)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C58H70F2N10O4/c1-36(71)67-26-20-48-46(31-67)52(69-23-8-9-38-27-44(47-32-65(6)35-62-47)45(51(59)60)29-49(38)69)64-70(48)42-18-24-66(25-19-42)41-16-21-58(22-17-41)33-68(34-58)40-13-10-37(11-14-40)53(72)63-54-56(2,3)55(57(54,4)5)74-43-15-12-39(30-61)50(28-43)73-7/h10-15,27-29,32,35,41-42,51,54-55H,8-9,16-26,31,33-34H2,1-7H3,(H,63,72)
• InChIKey: XNVCWRPJKVBYQN-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 177123382) is 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(N6CCC(n7nc(N8CCCc9cc(-c%10cn(C)cn%10)c(C(F)F)cc98)c8c7CCN(C(C)=O)C8)CC6)CC5)C4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is XNVCWRPJKVBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70F2N10O4/c1-36(71)67-26-20-48-46(31-67)52(69-23-8-9-38-27-44(47-32-65(6)35-62-47)45(51(59)60)29-49(38)69)64-70(48)42-18-24-66(25-19-42)41-16-21-58(22-17-41)33-68(34-58)40-13-10-37(11-14-40)53(72)63-54-56(2,3)55(57(54,4)5)74-43-15-12-39(30-61)50(28-43)73-7/h10-15,27-29,32,35,41-42,51,54-55H,8-9,16-26,31,33-34H2,1-7H3,(H,63,72).

What are the key properties of 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 1009.26 g/mol, XLogP of 9.79, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 177123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).