1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine

C25H21FN4O — CID 42635823

IUPAC1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2ccnc3c2ccn3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21FN4O/c1-17-14-30(16-28-17)23-8-5-19(13-24(23)31-2)21-9-11-27-25-22(21)10-12-29(25)15-18-3-6-20(26)7-4-18/h3-14,16H,15H2,1-2H3
InChIKeyCTUCAUQHBLGJKR-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.39
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine

1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 42635823) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID42635823
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2ccnc3c2ccn3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21FN4O/c1-17-14-30(16-28-17)23-8-5-19(13-24(23)31-2)21-9-11-27-25-22(21)10-12-29(25)15-18-3-6-20(26)7-4-18/h3-14,16H,15H2,1-2H3
InChIKeyCTUCAUQHBLGJKR-UHFFFAOYSA-N
XLogP5.39
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine (CID 42635823) is 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine is COc1cc(-c2ccnc3c2ccn3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is CTUCAUQHBLGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-17-14-30(16-28-17)23-8-5-19(13-24(23)31-2)21-9-11-27-25-22(21)10-12-29(25)15-18-3-6-20(26)7-4-18/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 412.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 42635823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).