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

C26H23F2N5O — CID 42634736

IUPAC5-(fluoromethyl)-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(CF)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23F2N5O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-27)14-33(26(22)31-30-25)17(2)19-4-7-21(28)8-5-19/h4-11,13-15,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyQTOMXWZNAOWSAW-KRWDZBQOSA-N
MW459.50 g/mol
LogP5.77
Rot. Bonds6

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

5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634736) has the molecular formula C26H23F2N5O and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID42634736
Molecular FormulaC26H23F2N5O
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name5-(fluoromethyl)-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(CF)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23F2N5O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-27)14-33(26(22)31-30-25)17(2)19-4-7-21(28)8-5-19/h4-11,13-15,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyQTOMXWZNAOWSAW-KRWDZBQOSA-N
XLogP5.77
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-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-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42634736) is 5-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is QTOMXWZNAOWSAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F2N5O/c1-16-13-32(15-29-16)23-9-6-20(11-24(23)34-3)25-22-10-18(12-27)14-33(26(22)31-30-25)17(2)19-4-7-21(28)8-5-19/h4-11,13-15,17H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-(fluoromethyl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-(fluoromethyl)-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 459.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-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 42634736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).