4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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

C57H67F2N9O4S — CID 177123205

About 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-(1,3-thiazol-5-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 177123205) has the molecular formula C57H67F2N9O4S and a molecular weight of 1012.28 g/mol. Its IUPAC name is 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-(1,3-thiazol-5-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: 177123205
• Molecular Formula: C57H67F2N9O4S
• Molecular Weight: 1012.28 g/mol
• Exact Mass: 1011.50
• IUPAC Name: 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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%10cncs%10)c(C(F)F)cc98)c8c7CCN(C(C)=O)C8)CC6)CC5)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C57H67F2N9O4S/c1-35(69)65-25-19-46-45(31-65)51(67-22-7-8-37-26-43(49-30-61-34-73-49)44(50(58)59)28-47(37)67)63-68(46)41-17-23-64(24-18-41)40-15-20-57(21-16-40)32-66(33-57)39-12-9-36(10-13-39)52(70)62-53-55(2,3)54(56(53,4)5)72-42-14-11-38(29-60)48(27-42)71-6/h9-14,26-28,30,34,40-41,50,53-54H,7-8,15-25,31-33H2,1-6H3,(H,62,70)
• InChIKey: IMUDNGOPBWOMIB-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 132.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.28
LogP ≤ 5	10.51
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-(1,3-thiazol-5-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-(1,3-thiazol-5-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 177123205) is 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-(1,3-thiazol-5-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-(1,3-thiazol-5-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%10cncs%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-(1,3-thiazol-5-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 IMUDNGOPBWOMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67F2N9O4S/c1-35(69)65-25-19-46-45(31-65)51(67-22-7-8-37-26-43(49-30-61-34-73-49)44(50(58)59)28-47(37)67)63-68(46)41-17-23-64(24-18-41)40-15-20-57(21-16-40)32-66(33-57)39-12-9-36(10-13-39)52(70)62-53-55(2,3)54(56(53,4)5)72-42-14-11-38(29-60)48(27-42)71-6/h9-14,26-28,30,34,40-41,50,53-54H,7-8,15-25,31-33H2,1-6H3,(H,62,70).

What are the key properties of 4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-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-(1,3-thiazol-5-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 1012.28 g/mol, XLogP of 10.51, 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-(1,3-thiazol-5-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 177123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).