4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C60H72F2N8O4 — CID 176984100

About 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 176984100) has the molecular formula C60H72F2N8O4 and a molecular weight of 1007.28 g/mol. Its IUPAC name is 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 176984100
• Molecular Formula: C60H72F2N8O4
• Molecular Weight: 1007.28 g/mol
• Exact Mass: 1006.56
• IUPAC Name: 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(C6CCC(n7nc(N8CCCc9cc(-c%10cnn(C)c%10)c(C(F)F)cc98)c8c7CCN(C(C)=O)C8)CC6)CC5)C4)cc3)C2(C)C)cc1OC
• InChI: InChI=1S/C60H72F2N8O4/c1-9-38-16-21-46(30-52(38)73-8)74-57-58(3,4)56(59(57,5)6)64-55(72)41-14-17-44(18-15-41)68-35-60(36-68)25-22-40(23-26-60)39-12-19-45(20-13-39)70-50-24-28-67(37(2)71)34-49(50)54(65-70)69-27-10-11-42-29-47(43-32-63-66(7)33-43)48(53(61)62)31-51(42)69/h1,14-18,21,29-33,39-40,45,53,56-57H,10-13,19-20,22-28,34-36H2,2-8H3,(H,64,72)
• InChIKey: OXJCZWASETZNFX-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 109.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.28
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 176984100) is 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is C#Cc1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(CCC(C6CCC(n7nc(N8CCCc9cc(-c%10cnn(C)c%10)c(C(F)F)cc98)c8c7CCN(C(C)=O)C8)CC6)CC5)C4)cc3)C2(C)C)cc1OC.

What is the InChIKey of 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is OXJCZWASETZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72F2N8O4/c1-9-38-16-21-46(30-52(38)73-8)74-57-58(3,4)56(59(57,5)6)64-55(72)41-14-17-44(18-15-41)68-35-60(36-68)25-22-40(23-26-60)39-12-19-45(20-13-39)70-50-24-28-67(37(2)71)34-49(50)54(65-70)69-27-10-11-42-29-47(43-32-63-66(7)33-43)48(53(61)62)31-51(42)69/h1,14-18,21,29-33,39-40,45,53,56-57H,10-13,19-20,22-28,34-36H2,2-8H3,(H,64,72).

What are the key properties of 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 1007.28 g/mol, XLogP of 11.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[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]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 176984100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).