6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile

C43H40F2N10O2 — CID 159326523

IUPAC6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile
SMILESCCc1c2ccc(-c3ccnn3-c3ccc(C#N)cc3)cc2nn1C.CCc1nn(C2CCOCC2)c2nc(-c3ccnn3-c3ccc(OC(F)F)cc3)ccc12
InChIInChI=1S/C23H23F2N5O2.C20H17N5/c1-2-19-18-7-8-20(27-22(18)30(28-19)16-10-13-31-14-11-16)21-9-12-26-29(21)15-3-5-17(6-4-15)32-23(24)25;1-3-19-17-9-6-15(12-18(17)23-24(19)2)20-10-11-22-25(20)16-7-4-14(13-21)5-8-16/h3-9,12,16,23H,2,10-11,13-14H2,1H3;4-12H,3H2,1-2H3
InChIKeyLEKYKXHRSRGJRV-UHFFFAOYSA-N
MW766.86 g/mol
LogP8.66
Rot. Bonds9

About 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile

6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile (PubChem CID 159326523) has the molecular formula C43H40F2N10O2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile
PubChem CID159326523
Molecular FormulaC43H40F2N10O2
Molecular Weight766.86 g/mol
Exact Mass766.33
IUPAC Name6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile
SMILESCCc1c2ccc(-c3ccnn3-c3ccc(C#N)cc3)cc2nn1C.CCc1nn(C2CCOCC2)c2nc(-c3ccnn3-c3ccc(OC(F)F)cc3)ccc12
InChIInChI=1S/C23H23F2N5O2.C20H17N5/c1-2-19-18-7-8-20(27-22(18)30(28-19)16-10-13-31-14-11-16)21-9-12-26-29(21)15-3-5-17(6-4-15)32-23(24)25;1-3-19-17-9-6-15(12-18(17)23-24(19)2)20-10-11-22-25(20)16-7-4-14(13-21)5-8-16/h3-9,12,16,23H,2,10-11,13-14H2,1H3;4-12H,3H2,1-2H3
InChIKeyLEKYKXHRSRGJRV-UHFFFAOYSA-N
XLogP8.66
TPSA126.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

6-[2-[4-(Difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine
CID 59810852
3-[4-[4-[4-Amino-3-[1-[[2-(difluoromethoxy)phenyl]methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]propan-1-ol
CID 68456191
2-[4-[4-[4-Amino-3-[1-[[2-(difluoromethoxy)phenyl]methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanol
CID 68456228
4-[Bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridine-2-carbonitrile
CID 118664322
6-[2-[4-(Difluoromethoxy)phenyl]pyrazol-3-yl]-1-(3-ethyloxan-4-yl)pyrazolo[5,4-b]pyridine
CID 140527517
1-[9-[(E)-4-[6-(1-aminoethenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[[4-(trifluoromethyl)phenyl]methoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-6-yl]ethenamine
CID 156332006
2-[4-(difluoromethoxy)anilino]-6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyridine-4-carbonitrile;6-(2-ethylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;6-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-3-fluoro-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile
CID 161889926
2-cyclohexyl-1H-imidazo[1,5-a]indol-2-ium;2-(4-methoxyphenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]imidazol-2-ium;2-(2-methylphenyl)-3H-pyrrolo[1,2-c]imidazol-2-ium;bis(2-methyl-3H-pyrrolo[1,2-c]imidazol-2-ium);2-methyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium;5-phenyl-6H-imidazo[1,5-b]pyrazol-5-ium;2-phenyl-3H-imidazo[5,1-c][1,2,4]triazol-2-ium;2-phenyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium;2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-c]imidazol-2-ium
CID 162177431
4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[[5-[2-[2-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-5-fluorophenoxy]ethyl]-4-methyltriazol-1-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]benzonitrilium
CID 163471474
10-[1-(4-Fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18,22-trimethyl-12-methylidene-7-oxa-10,13,17,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaene-4-carbonitrile
CID 170096646
1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine
CID 170274825
N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine
CID 170274900

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile (CID 159326523) is 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile is CCc1c2ccc(-c3ccnn3-c3ccc(C#N)cc3)cc2nn1C.CCc1nn(C2CCOCC2)c2nc(-c3ccnn3-c3ccc(OC(F)F)cc3)ccc12.
What is the InChIKey of 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is LEKYKXHRSRGJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2.C20H17N5/c1-2-19-18-7-8-20(27-22(18)30(28-19)16-10-13-31-14-11-16)21-9-12-26-29(21)15-3-5-17(6-4-15)32-23(24)25;1-3-19-17-9-6-15(12-18(17)23-24(19)2)20-10-11-22-25(20)16-7-4-14(13-21)5-8-16/h3-9,12,16,23H,2,10-11,13-14H2,1H3;4-12H,3H2,1-2H3.
What are the key properties of 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile?
6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 766.86 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(difluoromethoxy)phenyl]pyrazol-3-yl]-3-ethyl-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;4-[5-(3-ethyl-2-methylindazol-6-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 159326523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).