3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

C23H21F2N3O — CID 66827071

IUPAC3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCOc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C23H21F2N3O/c1-2-3-9-29-21-7-6-20(24)19(22(21)25)11-17-14-28-23-18(17)10-16(13-27-23)15-5-4-8-26-12-15/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,27,28)
InChIKeyCJEDXGCRDGXFDK-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.67
Rot. Bonds7

About 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 66827071) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID66827071
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCOc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C23H21F2N3O/c1-2-3-9-29-21-7-6-20(24)19(22(21)25)11-17-14-28-23-18(17)10-16(13-27-23)15-5-4-8-26-12-15/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,27,28)
InChIKeyCJEDXGCRDGXFDK-UHFFFAOYSA-N
XLogP5.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 66827071) is 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is CCCCOc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CJEDXGCRDGXFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-2-3-9-29-21-7-6-20(24)19(22(21)25)11-17-14-28-23-18(17)10-16(13-27-23)15-5-4-8-26-12-15/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,27,28).
What are the key properties of 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 393.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 66827071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).