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

C55H67F2N9O4 — CID 176983659

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

4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 176983659) has the molecular formula C55H67F2N9O4 and a molecular weight of 956.20 g/mol. Its IUPAC name is 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 176983659
• Molecular Formula: C55H67F2N9O4
• Molecular Weight: 956.20 g/mol
• Exact Mass: 955.53
• IUPAC Name: 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(n6nc(N7CCCc8cc(C#N)c(C(F)F)cc87)c7c6CCN(C(C)=O)C7)CC5)C(C)(C)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C55H67F2N9O4/c1-34(67)63-25-20-45-44(32-63)49(65-21-9-10-36-26-38(30-59)43(48(56)57)28-46(36)65)61-66(45)41-18-22-62(23-19-41)31-39-17-24-64(33-53(39,2)3)40-14-11-35(12-15-40)50(68)60-51-54(4,5)52(55(51,6)7)70-42-16-13-37(29-58)47(27-42)69-8/h11-16,26-28,39,41,48,51-52H,9-10,17-25,31-33H2,1-8H3,(H,60,68)
• InChIKey: YGEBHPLCURHYCV-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.20
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 176983659) is 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

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

The canonical SMILES for 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(n6nc(N7CCCc8cc(C#N)c(C(F)F)cc87)c7c6CCN(C(C)=O)C7)CC5)C(C)(C)C4)cc3)C2(C)C)ccc1C#N.

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

The InChIKey is YGEBHPLCURHYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67F2N9O4/c1-34(67)63-25-20-45-44(32-63)49(65-21-9-10-36-26-38(30-59)43(48(56)57)28-46(36)65)61-66(45)41-18-22-62(23-19-41)31-39-17-24-64(33-53(39,2)3)40-14-11-35(12-15-40)50(68)60-51-54(4,5)52(55(51,6)7)70-42-16-13-37(29-58)47(27-42)69-8/h11-16,26-28,39,41,48,51-52H,9-10,17-25,31-33H2,1-8H3,(H,60,68).

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

4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 956.20 g/mol, XLogP of 9.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 176983659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).