3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

C52H46F15N7O2 — CID 167078276

IUPAC3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(C(F)(F)F)(C(F)(F)F)C3)c1C2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C#N)c3)c3c2n[nH]c3C2CC(C(F)(F)F)(C(F)(F)F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C52H46F15N7O2/c1-42(2)18-29-34(32(75)20-42)44(5,36-38(70-72-40(36)69-29)24-14-46(15-24,49(56,57)58)50(59,60)61)27-10-11-30(28(13-27)48(53,54)55)74-31-19-43(3,4)21-33(76)35(31)45(6,26-9-7-8-23(12-26)22-68)37-39(71-73-41(37)74)25-16-47(17-25,51(62,63)64)52(65,66)67/h7-13,24-25H,14-21H2,1-6H3,(H,71,73)(H2,69,70,72)
InChIKeyQWWGFDRHZXURLW-UHFFFAOYSA-N
MW1085.96 g/mol
LogP14.48
Rot. Bonds5

About 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (PubChem CID 167078276) has the molecular formula C52H46F15N7O2 and a molecular weight of 1085.96 g/mol. Its IUPAC name is 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
PubChem CID167078276
Molecular FormulaC52H46F15N7O2
Molecular Weight1085.96 g/mol
Exact Mass1085.35
IUPAC Name3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(C(F)(F)F)(C(F)(F)F)C3)c1C2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C#N)c3)c3c2n[nH]c3C2CC(C(F)(F)F)(C(F)(F)F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C52H46F15N7O2/c1-42(2)18-29-34(32(75)20-42)44(5,36-38(70-72-40(36)69-29)24-14-46(15-24,49(56,57)58)50(59,60)61)27-10-11-30(28(13-27)48(53,54)55)74-31-19-43(3,4)21-33(76)35(31)45(6,26-9-7-8-23(12-26)22-68)37-39(71-73-41(37)74)25-16-47(17-25,51(62,63)64)52(65,66)67/h7-13,24-25H,14-21H2,1-6H3,(H,71,73)(H2,69,70,72)
InChIKeyQWWGFDRHZXURLW-UHFFFAOYSA-N
XLogP14.48
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.96
LogP ≤ 514.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The IUPAC name of 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (CID 167078276) is 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(C(F)(F)F)(C(F)(F)F)C3)c1C2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(C)(c3cccc(C#N)c3)c3c2n[nH]c3C2CC(C(F)(F)F)(C(F)(F)F)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The InChIKey is QWWGFDRHZXURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F15N7O2/c1-42(2)18-29-34(32(75)20-42)44(5,36-38(70-72-40(36)69-29)24-14-46(15-24,49(56,57)58)50(59,60)61)27-10-11-30(28(13-27)48(53,54)55)74-31-19-43(3,4)21-33(76)35(31)45(6,26-9-7-8-23(12-26)22-68)37-39(71-73-41(37)74)25-16-47(17-25,51(62,63)64)52(65,66)67/h7-13,24-25H,14-21H2,1-6H3,(H,71,73)(H2,69,70,72).
What are the key properties of 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 1085.96 g/mol, XLogP of 14.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 167078276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).