3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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 167078484

IUPAC3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-/m0/s1
InChIKeyPSHLWLQHISCYRF-YDAXCOIMSA-N
MW705.79 g/mol
LogP8.50
Rot. Bonds3

About 3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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 167078484) has the molecular formula C40H38F3N7O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is 3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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 CID167078484
Molecular FormulaC40H38F3N7O2
Molecular Weight705.79 g/mol
Exact Mass705.30
IUPAC Name3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-/m0/s1
InChIKeyPSHLWLQHISCYRF-YDAXCOIMSA-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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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Related Compounds

CID 139295789
CID 139295789
CID 139295807
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CID 139295808
CID 139295808
CID 139295811
CID 139295811
CID 139295812
CID 139295812
CID 139295907
CID 139295907
CID 139296194
CID 139296194
CID 139296197
CID 139296197
CID 139296198
CID 139296198
CID 165024094
CID 165024094
CID 167078276
CID 167078276
CID 167078277
CID 167078277

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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 167078484) is 3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-YDAXCOIMSA-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-/m0/s1.
What are the key properties of 3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-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 167078484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).