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

C26H21F4N5O — CID 42634924

IUPAC7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(C)c4ccc(F)cc4)cc(C(F)(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F4N5O/c1-15-12-34(14-31-15)22-9-6-18(10-23(22)36-3)24-21-11-19(26(28,29)30)13-35(25(21)33-32-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3
InChIKeyGUXAYYMNSVEXOZ-UHFFFAOYSA-N
MW495.48 g/mol
LogP6.32
Rot. Bonds5

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

7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine (PubChem CID 42634924) has the molecular formula C26H21F4N5O and a molecular weight of 495.48 g/mol. Its IUPAC name is 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine
PubChem CID42634924
Molecular FormulaC26H21F4N5O
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n(C(C)c4ccc(F)cc4)cc(C(F)(F)F)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F4N5O/c1-15-12-34(14-31-15)22-9-6-18(10-23(22)36-3)24-21-11-19(26(28,29)30)13-35(25(21)33-32-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3
InChIKeyGUXAYYMNSVEXOZ-UHFFFAOYSA-N
XLogP6.32
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine (CID 42634924) is 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n(C(C)c4ccc(F)cc4)cc(C(F)(F)F)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The InChIKey is GUXAYYMNSVEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O/c1-15-12-34(14-31-15)22-9-6-18(10-23(22)36-3)24-21-11-19(26(28,29)30)13-35(25(21)33-32-24)16(2)17-4-7-20(27)8-5-17/h4-14,16H,1-3H3.
What are the key properties of 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine has a molecular weight of 495.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).