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

C26H22F3N5O — CID 42635103

IUPAC5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22F3N5O/c1-15-12-33(14-30-15)22-9-6-18(11-23(22)35-3)24-21-10-19(25(28)29)13-34(26(21)32-31-24)16(2)17-4-7-20(27)8-5-17/h4-14,16,25H,1-3H3/t16-/m0/s1
InChIKeyAJMOVDWBMHUNNN-INIZCTEOSA-N
MW477.49 g/mol
LogP6.24
Rot. Bonds6

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

5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42635103) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID42635103
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22F3N5O/c1-15-12-33(14-30-15)22-9-6-18(11-23(22)35-3)24-21-10-19(25(28)29)13-34(26(21)32-31-24)16(2)17-4-7-20(27)8-5-17/h4-14,16,25H,1-3H3/t16-/m0/s1
InChIKeyAJMOVDWBMHUNNN-INIZCTEOSA-N
XLogP6.24
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
E-2212
CID 46854987
Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
Pyrazolo[3,4-d]pyrimidine 10
CID 6539961
US10399985, Example 36
CID 118288233
US10399985, Example 41
CID 118288257
US10399985, Example 45
CID 122693993
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9888315
7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9909977
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-d][1,2,4]triazine
CID 18406840
3-(2,6-difluorophenyl)-7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406861

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42635103) is 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is AJMOVDWBMHUNNN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-15-12-33(14-30-15)22-9-6-18(11-23(22)35-3)24-21-10-19(25(28)29)13-34(26(21)32-31-24)16(2)17-4-7-20(27)8-5-17/h4-14,16,25H,1-3H3/t16-/m0/s1.
What are the key properties of 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 477.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).