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

C42H38F6N6O2 — CID 139295816

IUPAC2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESC#Cc1c2c(nn1CC1(C)CC(=O)C3=C(C1)Nc1n[nH]c(C(F)(F)F)c1C3(C)c1ccccc1C(F)(F)F)NC1=C(C(=O)CC(C)(C)C1)C2(C)c1ccccc1
InChIInChI=1S/C42H38F6N6O2/c1-7-27-32-36(50-25-17-37(2,3)19-28(55)30(25)39(32,5)22-13-9-8-10-14-22)53-54(27)21-38(4)18-26-31(29(56)20-38)40(6,23-15-11-12-16-24(23)41(43,44)45)33-34(42(46,47)48)51-52-35(33)49-26/h1,8-16H,17-21H2,2-6H3,(H,50,53)(H2,49,51,52)
InChIKeyGMRAJFVYGUCHGM-UHFFFAOYSA-N
MW772.79 g/mol
LogP9.05
Rot. Bonds4

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

2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 139295816) has the molecular formula C42H38F6N6O2 and a molecular weight of 772.79 g/mol. Its IUPAC name is 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID139295816
Molecular FormulaC42H38F6N6O2
Molecular Weight772.79 g/mol
Exact Mass772.30
IUPAC Name2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESC#Cc1c2c(nn1CC1(C)CC(=O)C3=C(C1)Nc1n[nH]c(C(F)(F)F)c1C3(C)c1ccccc1C(F)(F)F)NC1=C(C(=O)CC(C)(C)C1)C2(C)c1ccccc1
InChIInChI=1S/C42H38F6N6O2/c1-7-27-32-36(50-25-17-37(2,3)19-28(55)30(25)39(32,5)22-13-9-8-10-14-22)53-54(27)21-38(4)18-26-31(29(56)20-38)40(6,23-15-11-12-16-24(23)41(43,44)45)33-34(42(46,47)48)51-52-35(33)49-26/h1,8-16H,17-21H2,2-6H3,(H,50,53)(H2,49,51,52)
InChIKeyGMRAJFVYGUCHGM-UHFFFAOYSA-N
XLogP9.05
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.79
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(4R)-3,4,7,7-tetramethyl-4-phenyl-2-[[(4S)-3,4,7-trimethyl-5-oxo-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 139295769
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 164978400
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136969763
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
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
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980398
7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606850
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159739816

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (CID 139295816) is 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is C#Cc1c2c(nn1CC1(C)CC(=O)C3=C(C1)Nc1n[nH]c(C(F)(F)F)c1C3(C)c1ccccc1C(F)(F)F)NC1=C(C(=O)CC(C)(C)C1)C2(C)c1ccccc1.
What is the InChIKey of 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is GMRAJFVYGUCHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F6N6O2/c1-7-27-32-36(50-25-17-37(2,3)19-28(55)30(25)39(32,5)22-13-9-8-10-14-22)53-54(27)21-38(4)18-26-31(29(56)20-38)40(6,23-15-11-12-16-24(23)41(43,44)45)33-34(42(46,47)48)51-52-35(33)49-26/h1,8-16H,17-21H2,2-6H3,(H,50,53)(H2,49,51,52).
What are the key properties of 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 772.79 g/mol, XLogP of 9.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 139295816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).