3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

C40H38F3N7O2 — CID 139296194

IUPAC3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C#N)c1
InChIInChI=1S/C40H38F3N7O2/c1-36(2)14-28-32(30(51)16-36)39(5,23-9-6-8-22(12-23)18-44)27-20-50(49-35(27)47-28)21-37(3)15-29-33(31(52)17-37)38(4,26-19-45-48-34(26)46-29)24-10-7-11-25(13-24)40(41,42)43/h6-13,19-20H,14-17,21H2,1-5H3,(H,47,49)(H2,45,46,48)/t37?,38-,39-/m0/s1
InChIKeyIIJLYSOQWKTEJF-ITFGGRPZSA-N
MW705.79 g/mol
LogP7.93
Rot. Bonds4

About 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (PubChem CID 139296194) has the molecular formula C40H38F3N7O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
PubChem CID139296194
Molecular FormulaC40H38F3N7O2
Molecular Weight705.79 g/mol
Exact Mass705.30
IUPAC Name3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C#N)c1
InChIInChI=1S/C40H38F3N7O2/c1-36(2)14-28-32(30(51)16-36)39(5,23-9-6-8-22(12-23)18-44)27-20-50(49-35(27)47-28)21-37(3)15-29-33(31(52)17-37)38(4,26-19-45-48-34(26)46-29)24-10-7-11-25(13-24)40(41,42)43/h6-13,19-20H,14-17,21H2,1-5H3,(H,47,49)(H2,45,46,48)/t37?,38-,39-/m0/s1
InChIKeyIIJLYSOQWKTEJF-ITFGGRPZSA-N
XLogP7.93
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.79
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (CID 139296194) is 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc1[C@]2(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
The InChIKey is IIJLYSOQWKTEJF-ITFGGRPZSA-N. The full InChI is InChI=1S/C40H38F3N7O2/c1-36(2)14-28-32(30(51)16-36)39(5,23-9-6-8-22(12-23)18-44)27-20-50(49-35(27)47-28)21-37(3)15-29-33(31(52)17-37)38(4,26-19-45-48-34(26)46-29)24-10-7-11-25(13-24)40(41,42)43/h6-13,19-20H,14-17,21H2,1-5H3,(H,47,49)(H2,45,46,48)/t37?,38-,39-/m0/s1.
What are the key properties of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?
3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 705.79 g/mol, XLogP of 7.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 139296194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).