6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one

C25H18FN3O2 — CID 122196401

IUPAC6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C25H18FN3O2/c26-18-5-1-17(2-6-18)25-21(10-12-24(30)29-25)16-3-8-20(9-4-16)31-15-19-7-11-22-23(28-19)13-14-27-22/h1-14,27H,15H2,(H,29,30)
InChIKeyLLPMMYSABSHIDC-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.30
Rot. Bonds5

About 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one

6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one (PubChem CID 122196401) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one
PubChem CID122196401
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C25H18FN3O2/c26-18-5-1-17(2-6-18)25-21(10-12-24(30)29-25)16-3-8-20(9-4-16)31-15-19-7-11-22-23(28-19)13-14-27-22/h1-14,27H,15H2,(H,29,30)
InChIKeyLLPMMYSABSHIDC-UHFFFAOYSA-N
XLogP5.30
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one?
The IUPAC name of 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one (CID 122196401) is 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one is O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one?
The InChIKey is LLPMMYSABSHIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c26-18-5-1-17(2-6-18)25-21(10-12-24(30)29-25)16-3-8-20(9-4-16)31-15-19-7-11-22-23(28-19)13-14-27-22/h1-14,27H,15H2,(H,29,30).
What are the key properties of 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one?
6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one has a molecular weight of 411.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-[4-(1H-pyrrolo[3,2-b]pyridin-5-ylmethoxy)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 122196401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).