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

C40H38F3N7O2 — CID 167078277

IUPAC3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1[C@@]2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@](C)(c3cccc(C#N)c3)c3cn[nH]c32)c(C(F)(F)F)c1
InChIInChI=1S/C40H38F3N7O2/c1-36(2)14-27-32(30(51)16-36)38(5,25-19-45-48-34(25)47-27)23-10-11-28(24(13-23)40(41,42)43)50-29-15-37(3,4)17-31(52)33(29)39(6,26-20-46-49-35(26)50)22-9-7-8-21(12-22)18-44/h7-13,19-20H,14-17H2,1-6H3,(H,46,49)(H2,45,47,48)/t38-,39-/m1/s1
InChIKeyPSHLWLQHISCYRF-LJEWAXOPSA-N
MW705.79 g/mol
LogP8.50
Rot. Bonds3

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

3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile (PubChem CID 167078277) has the molecular formula C40H38F3N7O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
PubChem CID167078277
Molecular FormulaC40H38F3N7O2
Molecular Weight705.79 g/mol
Exact Mass705.30
IUPAC Name3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1[C@@]2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@](C)(c3cccc(C#N)c3)c3cn[nH]c32)c(C(F)(F)F)c1
InChIInChI=1S/C40H38F3N7O2/c1-36(2)14-27-32(30(51)16-36)38(5,25-19-45-48-34(25)47-27)23-10-11-28(24(13-23)40(41,42)43)50-29-15-37(3,4)17-31(52)33(29)39(6,26-20-46-49-35(26)50)22-9-7-8-21(12-22)18-44/h7-13,19-20H,14-17H2,1-6H3,(H,46,49)(H2,45,47,48)/t38-,39-/m1/s1
InChIKeyPSHLWLQHISCYRF-LJEWAXOPSA-N
XLogP8.50
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.79
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The IUPAC name of 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile (CID 167078277) is 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1[C@@]2(C)c1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@](C)(c3cccc(C#N)c3)c3cn[nH]c32)c(C(F)(F)F)c1.
What is the InChIKey of 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The InChIKey is PSHLWLQHISCYRF-LJEWAXOPSA-N. The full InChI is InChI=1S/C40H38F3N7O2/c1-36(2)14-27-32(30(51)16-36)38(5,25-19-45-48-34(25)47-27)23-10-11-28(24(13-23)40(41,42)43)50-29-15-37(3,4)17-31(52)33(29)39(6,26-20-46-49-35(26)50)22-9-7-8-21(12-22)18-44/h7-13,19-20H,14-17H2,1-6H3,(H,46,49)(H2,45,47,48)/t38-,39-/m1/s1.
What are the key properties of 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 705.79 g/mol, XLogP of 8.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4R)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 167078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).