bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one

C70H82BF5N6O13S — CID 167677578

IUPACbis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one
SMILESCC1(C)OB(C2=CCCOC2)OC1(C)C.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.O=C1CCCOC1.O=S(=O)(OC1=CCCOC1)C(F)(F)F
InChIInChI=1S/2C24H24FN3O2.C11H19BO3.C6H7F3O4S.C5H8O2/c2*1-27-13-20-22(14-27)26-28(24(20)18-6-2-3-7-21(18)25)12-16-8-9-23(29)19(11-16)17-5-4-10-30-15-17;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;7-6(8,9)14(10,11)13-5-2-1-3-12-4-5;6-5-2-1-3-7-4-5/h2*2-3,5-9,11,29H,4,10,12-15H2,1H3;6H,5,7-8H2,1-4H3;2H,1,3-4H2;1-4H2
InChIKeyVAVVBNPBXWWPQJ-UHFFFAOYSA-N
MW1353.32 g/mol
LogP11.87
Rot. Bonds11

About bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one

bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one (PubChem CID 167677578) has the molecular formula C70H82BF5N6O13S and a molecular weight of 1353.32 g/mol. Its IUPAC name is bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one.

Molecular Properties

Compound Namebis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one
PubChem CID167677578
Molecular FormulaC70H82BF5N6O13S
Molecular Weight1353.32 g/mol
Exact Mass1352.57
IUPAC Namebis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one
SMILESCC1(C)OB(C2=CCCOC2)OC1(C)C.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.O=C1CCCOC1.O=S(=O)(OC1=CCCOC1)C(F)(F)F
InChIInChI=1S/2C24H24FN3O2.C11H19BO3.C6H7F3O4S.C5H8O2/c2*1-27-13-20-22(14-27)26-28(24(20)18-6-2-3-7-21(18)25)12-16-8-9-23(29)19(11-16)17-5-4-10-30-15-17;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;7-6(8,9)14(10,11)13-5-2-1-3-12-4-5;6-5-2-1-3-7-4-5/h2*2-3,5-9,11,29H,4,10,12-15H2,1H3;6H,5,7-8H2,1-4H3;2H,1,3-4H2;1-4H2
InChIKeyVAVVBNPBXWWPQJ-UHFFFAOYSA-N
XLogP11.87
TPSA207.63 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.32
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one with MolForge

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Related Compounds

(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate;1-methylpiperidin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 159909322
2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate
CID 175790363
CID 158324901
CID 158324901
2,4-diphenyl-6-[4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167540093
2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine
CID 167575324
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
CID 174113191
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157412422
1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 155920966
(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
CID 139389874
2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 174099844
[5-(difluoromethyl)-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 147702727
2-[4-(chloromethyl)-2-[(1S)-2,2-dimethylcyclopentyl]phenyl]-1-fluoro-4-methoxybenzene;2,2-dimethylcyclopentan-1-one;3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoic acid;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;(2-fluoro-5-methoxyphenyl)boronic acid;methane;methyl 3-bromo-4-hydroxybenzoate;methyl 3-bromo-4-(oxan-2-yloxy)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-hydroxybenzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(oxan-2-yloxy)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate;phosphanyl-sulfanylidene-tritiophosphanium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;bis(1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 158996063

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one?
The IUPAC name of bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one (CID 167677578) is bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one.
What is the SMILES notation for bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one?
The canonical SMILES for bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one is CC1(C)OB(C2=CCCOC2)OC1(C)C.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3ccc(O)c(C4=CCCOC4)c3)c(-c3ccccc3F)c2C1.O=C1CCCOC1.O=S(=O)(OC1=CCCOC1)C(F)(F)F.
What is the InChIKey of bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one?
The InChIKey is VAVVBNPBXWWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24FN3O2.C11H19BO3.C6H7F3O4S.C5H8O2/c2*1-27-13-20-22(14-27)26-28(24(20)18-6-2-3-7-21(18)25)12-16-8-9-23(29)19(11-16)17-5-4-10-30-15-17;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;7-6(8,9)14(10,11)13-5-2-1-3-12-4-5;6-5-2-1-3-7-4-5/h2*2-3,5-9,11,29H,4,10,12-15H2,1H3;6H,5,7-8H2,1-4H3;2H,1,3-4H2;1-4H2.
What are the key properties of bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one?
bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one has a molecular weight of 1353.32 g/mol, XLogP of 11.87, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,6-dihydro-2H-pyran-5-yl)-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol);2-(3,6-dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dihydro-2H-pyran-5-yl trifluoromethanesulfonate;oxan-3-one is sourced from PubChem (CID 167677578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).