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

C34H32FN5O3 — CID 42634050

IUPAC7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H32FN5O3/c1-22-17-39(21-36-22)31-14-9-27(16-32(31)42-4)33-30-15-25(20-43-19-24-5-12-29(41-3)13-6-24)18-40(34(30)38-37-33)23(2)26-7-10-28(35)11-8-26/h5-18,21,23H,19-20H2,1-4H3/t23-/m0/s1
InChIKeyFEMCURPRORMOPU-QHCPKHFHSA-N
MW577.66 g/mol
LogP7.03
Rot. Bonds10

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

7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634050) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
PubChem CID42634050
Molecular FormulaC34H32FN5O3
Molecular Weight577.66 g/mol
Exact Mass577.25
IUPAC Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H32FN5O3/c1-22-17-39(21-36-22)31-14-9-27(16-32(31)42-4)33-30-15-25(20-43-19-24-5-12-29(41-3)13-6-24)18-40(34(30)38-37-33)23(2)26-7-10-28(35)11-8-26/h5-18,21,23H,19-20H2,1-4H3/t23-/m0/s1
InChIKeyFEMCURPRORMOPU-QHCPKHFHSA-N
XLogP7.03
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine (CID 42634050) is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine is COc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The InChIKey is FEMCURPRORMOPU-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H32FN5O3/c1-22-17-39(21-36-22)31-14-9-27(16-32(31)42-4)33-30-15-25(20-43-19-24-5-12-29(41-3)13-6-24)18-40(34(30)38-37-33)23(2)26-7-10-28(35)11-8-26/h5-18,21,23H,19-20H2,1-4H3/t23-/m0/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 577.66 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).