3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile

C44H43F3N8O2 — CID 165024094

IUPAC3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1C2(C)c1cccc(C#N)c1.CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(F)c1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C24H24F2N4O.C20H19FN4O/c1-22(2)10-16-18(17(31)11-22)23(3,15-6-4-5-13(7-15)12-27)19-20(29-30-21(19)28-16)14-8-24(25,26)9-14;1-19(2)8-13-15(14(26)9-19)20(3,12-6-4-5-11(7-12)10-22)16-17(21)24-25-18(16)23-13/h4-7,14H,8-11H2,1-3H3,(H2,28,29,30);4-7H,8-9H2,1-3H3,(H2,23,24,25)
InChIKeyLPNKPQBVQYUYNF-UHFFFAOYSA-N
MW772.88 g/mol
LogP8.96
Rot. Bonds3

About 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile

3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile (PubChem CID 165024094) has the molecular formula C44H43F3N8O2 and a molecular weight of 772.88 g/mol. Its IUPAC name is 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile
PubChem CID165024094
Molecular FormulaC44H43F3N8O2
Molecular Weight772.88 g/mol
Exact Mass772.35
IUPAC Name3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1C2(C)c1cccc(C#N)c1.CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(F)c1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C24H24F2N4O.C20H19FN4O/c1-22(2)10-16-18(17(31)11-22)23(3,15-6-4-5-13(7-15)12-27)19-20(29-30-21(19)28-16)14-8-24(25,26)9-14;1-19(2)8-13-15(14(26)9-19)20(3,12-6-4-5-11(7-12)10-22)16-17(21)24-25-18(16)23-13/h4-7,14H,8-11H2,1-3H3,(H2,28,29,30);4-7H,8-9H2,1-3H3,(H2,23,24,25)
InChIKeyLPNKPQBVQYUYNF-UHFFFAOYSA-N
XLogP8.96
TPSA163.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[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-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile?
The IUPAC name of 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile (CID 165024094) is 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile.
What is the SMILES notation for 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile?
The canonical SMILES for 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1C2(C)c1cccc(C#N)c1.CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(F)c1C2(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile?
The InChIKey is LPNKPQBVQYUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O.C20H19FN4O/c1-22(2)10-16-18(17(31)11-22)23(3,15-6-4-5-13(7-15)12-27)19-20(29-30-21(19)28-16)14-8-24(25,26)9-14;1-19(2)8-13-15(14(26)9-19)20(3,12-6-4-5-11(7-12)10-22)16-17(21)24-25-18(16)23-13/h4-7,14H,8-11H2,1-3H3,(H2,28,29,30);4-7H,8-9H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile?
3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile has a molecular weight of 772.88 g/mol, XLogP of 8.96, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]benzonitrile;3-(3-fluoro-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl)benzonitrile is sourced from PubChem (CID 165024094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).