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

C25H21F2N5O — CID 42635107

IUPAC7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)cc(F)c4)cccc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F2N5O/c1-15-13-31(14-28-15)22-7-6-17(11-23(22)33-3)24-21-5-4-8-32(25(21)30-29-24)16(2)18-9-19(26)12-20(27)10-18/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyFIWDJJABHHQVTM-INIZCTEOSA-N
MW445.47 g/mol
LogP5.44
Rot. Bonds5

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

7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42635107) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID42635107
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)cc(F)c4)cccc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21F2N5O/c1-15-13-31(14-28-15)22-7-6-17(11-23(22)33-3)24-21-5-4-8-32(25(21)30-29-24)16(2)18-9-19(26)12-20(27)10-18/h4-14,16H,1-3H3/t16-/m0/s1
InChIKeyFIWDJJABHHQVTM-INIZCTEOSA-N
XLogP5.44
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42635107) is 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@@H](C)c4cc(F)cc(F)c4)cccc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is FIWDJJABHHQVTM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-15-13-31(14-28-15)22-7-6-17(11-23(22)33-3)24-21-5-4-8-32(25(21)30-29-24)16(2)18-9-19(26)12-20(27)10-18/h4-14,16H,1-3H3/t16-/m0/s1.
What are the key properties of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 445.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42635107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).