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

C40H40F4N6O2 — CID 139295807

IUPAC2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCCC1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)C(C)(c3cccc(C(F)(F)F)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H40F4N6O2/c1-6-39(22-11-8-7-9-12-22)25-20-45-48-34(25)46-27-17-37(4,19-29(52)31(27)39)21-50-33(41)32-35(49-50)47-26-16-36(2,3)18-28(51)30(26)38(32,5)23-13-10-14-24(15-23)40(42,43)44/h7-15,20H,6,16-19,21H2,1-5H3,(H,47,49)(H2,45,46,48)
InChIKeyVXVGEUVUCQDKBF-UHFFFAOYSA-N
MW712.79 g/mol
LogP8.58
Rot. Bonds5

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

2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 139295807) has the molecular formula C40H40F4N6O2 and a molecular weight of 712.79 g/mol. Its IUPAC name is 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID139295807
Molecular FormulaC40H40F4N6O2
Molecular Weight712.79 g/mol
Exact Mass712.31
IUPAC Name2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
SMILESCCC1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)C(C)(c3cccc(C(F)(F)F)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21
InChIInChI=1S/C40H40F4N6O2/c1-6-39(22-11-8-7-9-12-22)25-20-45-48-34(25)46-27-17-37(4,19-29(52)31(27)39)21-50-33(41)32-35(49-50)47-26-16-36(2,3)18-28(51)30(26)38(32,5)23-13-10-14-24(15-23)40(42,43)44/h7-15,20H,6,16-19,21H2,1-5H3,(H,47,49)(H2,45,46,48)
InChIKeyVXVGEUVUCQDKBF-UHFFFAOYSA-N
XLogP8.58
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one (CID 139295807) is 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is CCC1(c2ccccc2)C2=C(CC(C)(Cn3nc4c(c3F)C(C)(c3cccc(C(F)(F)F)c3)C3=C(CC(C)(C)CC3=O)N4)CC2=O)Nc2[nH]ncc21.
What is the InChIKey of 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is VXVGEUVUCQDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N6O2/c1-6-39(22-11-8-7-9-12-22)25-20-45-48-34(25)46-27-17-37(4,19-29(52)31(27)39)21-50-33(41)32-35(49-50)47-26-16-36(2,3)18-28(51)30(26)38(32,5)23-13-10-14-24(15-23)40(42,43)44/h7-15,20H,6,16-19,21H2,1-5H3,(H,47,49)(H2,45,46,48).
What are the key properties of 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one?
2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 712.79 g/mol, XLogP of 8.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-7-methyl-5-oxo-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl)methyl]-3-fluoro-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 139295807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).