4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C25H21F2N3O — CID 90419922

IUPAC4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(COc2ccc(F)c(-c3ccnc4[nH]c(C5=CCNCC5)cc34)c2)c1
InChIInChI=1S/C25H21F2N3O/c26-18-3-1-2-16(12-18)15-31-19-4-5-23(27)21(13-19)20-8-11-29-25-22(20)14-24(30-25)17-6-9-28-10-7-17/h1-6,8,11-14,28H,7,9-10,15H2,(H,29,30)
InChIKeyQBYLKJJORCOOLM-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.46
Rot. Bonds5

About 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419922) has the molecular formula C25H21F2N3O and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419922
Molecular FormulaC25H21F2N3O
Molecular Weight417.46 g/mol
Exact Mass417.17
IUPAC Name4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(COc2ccc(F)c(-c3ccnc4[nH]c(C5=CCNCC5)cc34)c2)c1
InChIInChI=1S/C25H21F2N3O/c26-18-3-1-2-16(12-18)15-31-19-4-5-23(27)21(13-19)20-8-11-29-25-22(20)14-24(30-25)17-6-9-28-10-7-17/h1-6,8,11-14,28H,7,9-10,15H2,(H,29,30)
InChIKeyQBYLKJJORCOOLM-UHFFFAOYSA-N
XLogP5.46
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90419922) is 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is Fc1cccc(COc2ccc(F)c(-c3ccnc4[nH]c(C5=CCNCC5)cc34)c2)c1.
What is the InChIKey of 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QBYLKJJORCOOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O/c26-18-3-1-2-16(12-18)15-31-19-4-5-23(27)21(13-19)20-8-11-29-25-22(20)14-24(30-25)17-6-9-28-10-7-17/h1-6,8,11-14,28H,7,9-10,15H2,(H,29,30).
What are the key properties of 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 417.46 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).