5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine

C26H20F5N5O — CID 42634927

IUPAC5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(C)c4c(F)cc(F)cc4F)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H20F5N5O/c1-13-10-35(12-32-13)21-5-4-15(7-22(21)37-3)24-18-6-16(25(30)31)11-36(26(18)34-33-24)14(2)23-19(28)8-17(27)9-20(23)29/h4-12,14,25H,1-3H3
InChIKeyLETXJXZYELWMTA-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.52
Rot. Bonds6

About 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine

5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634927) has the molecular formula C26H20F5N5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
PubChem CID42634927
Molecular FormulaC26H20F5N5O
Molecular Weight513.47 g/mol
Exact Mass513.16
IUPAC Name5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(C)c4c(F)cc(F)cc4F)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H20F5N5O/c1-13-10-35(12-32-13)21-5-4-15(7-22(21)37-3)24-18-6-16(25(30)31)11-36(26(18)34-33-24)14(2)23-19(28)8-17(27)9-20(23)29/h4-12,14,25H,1-3H3
InChIKeyLETXJXZYELWMTA-UHFFFAOYSA-N
XLogP6.52
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635106
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42634396
5-chloro-7-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 58110853
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635283
5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-chloro-7-[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-chloro-7-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-(difluoromethyl)-7-[1-(3,5-difluoro-4-methylphenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(4-methylphenyl)propyl]pyrazolo[3,4-b]pyridine
CID 159443193
3-[4-(4,5-dimethylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carbonitrile;[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 159763157
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
CID 58110743
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
5-fluoro-7-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 42634395
5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 25224796
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398
6-(3,5-difluorophenyl)-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
CID 171682304

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (CID 42634927) is 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n(C(C)c4c(F)cc(F)cc4F)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?
The InChIKey is LETXJXZYELWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O/c1-13-10-35(12-32-13)21-5-4-15(7-22(21)37-3)24-18-6-16(25(30)31)11-36(26(18)34-33-24)14(2)23-19(28)8-17(27)9-20(23)29/h4-12,14,25H,1-3H3.
What are the key properties of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 513.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).