4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

C55H62ClF2N11O4 — CID 176983105

About 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (PubChem CID 176983105) has the molecular formula C55H62ClF2N11O4 and a molecular weight of 1014.62 g/mol. Its IUPAC name is 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• PubChem CID: 176983105
• Molecular Formula: C55H62ClF2N11O4
• Molecular Weight: 1014.62 g/mol
• Exact Mass: 1013.46
• IUPAC Name: 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)C3CCN(c4ccc5c(n4)CN(C4C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C4(C)C)C5=O)CC3)CC2)C1
• InChI: InChI=1S/C55H62ClF2N11O4/c1-32(70)66-23-17-45-42(30-66)49(67-18-7-8-34-24-40(36-28-60-63(6)29-36)41(48(57)58)26-46(34)67)62-69(45)37-15-21-65(22-16-37)50(71)33-13-19-64(20-14-33)47-12-11-39-44(61-47)31-68(51(39)72)52-54(2,3)53(55(52,4)5)73-38-10-9-35(27-59)43(56)25-38/h9-12,24-26,28-29,33,37,48,52-53H,7-8,13-23,30-31H2,1-6H3
• InChIKey: FBQTVDYXKMHBEH-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 148.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.62
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
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-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The IUPAC name of 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (CID 176983105) is 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

What is the SMILES notation for 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The canonical SMILES for 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)C3CCN(c4ccc5c(n4)CN(C4C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C4(C)C)C5=O)CC3)CC2)C1.

What is the InChIKey of 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The InChIKey is FBQTVDYXKMHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62ClF2N11O4/c1-32(70)66-23-17-45-42(30-66)49(67-18-7-8-34-24-40(36-28-60-63(6)29-36)41(48(57)58)26-46(34)67)62-69(45)37-15-21-65(22-16-37)50(71)33-13-19-64(20-14-33)47-12-11-39-44(61-47)31-68(51(39)72)52-54(2,3)53(55(52,4)5)73-38-10-9-35(27-59)43(56)25-38/h9-12,24-26,28-29,33,37,48,52-53H,7-8,13-23,30-31H2,1-6H3.

What are the key properties of 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile has a molecular weight of 1014.62 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-[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]piperidine-1-carbonyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is sourced from PubChem (CID 176983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).