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

C26H24FN5O — CID 42634737

IUPAC7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O/c1-16-11-22-25(20-7-10-23(24(12-20)33-4)31-14-17(2)28-15-31)29-30-26(22)32(13-16)18(3)19-5-8-21(27)9-6-19/h5-15,18H,1-4H3/t18-/m0/s1
InChIKeySRWHNMYWXISOSP-SFHVURJKSA-N
MW441.51 g/mol
LogP5.61
Rot. Bonds5

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

7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine (PubChem CID 42634737) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine
PubChem CID42634737
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O/c1-16-11-22-25(20-7-10-23(24(12-20)33-4)31-14-17(2)28-15-31)29-30-26(22)32(13-16)18(3)19-5-8-21(27)9-6-19/h5-15,18H,1-4H3/t18-/m0/s1
InChIKeySRWHNMYWXISOSP-SFHVURJKSA-N
XLogP5.61
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylpyrazolo[3,4-b]pyridine?
The IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine (CID 42634737) is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[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-methylpyrazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine?
The InChIKey is SRWHNMYWXISOSP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-16-11-22-25(20-7-10-23(24(12-20)33-4)31-14-17(2)28-15-31)29-30-26(22)32(13-16)18(3)19-5-8-21(27)9-6-19/h5-15,18H,1-4H3/t18-/m0/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine?
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine has a molecular weight of 441.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).