4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

C22H21FN4O — CID 10833355

IUPAC4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCCCCOc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12
InChIInChI=1S/C22H21FN4O/c1-2-3-12-28-17-13-18(24)26-22-20(17)19(14-8-10-25-11-9-14)21(27-22)15-4-6-16(23)7-5-15/h4-11,13H,2-3,12H2,1H3,(H3,24,26,27)
InChIKeyXAQAXLLEJACTLM-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.19
Rot. Bonds6

About 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 10833355) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID10833355
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCCCCOc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12
InChIInChI=1S/C22H21FN4O/c1-2-3-12-28-17-13-18(24)26-22-20(17)19(14-8-10-25-11-9-14)21(27-22)15-4-6-16(23)7-5-15/h4-11,13H,2-3,12H2,1H3,(H3,24,26,27)
InChIKeyXAQAXLLEJACTLM-UHFFFAOYSA-N
XLogP5.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 10833355) is 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine is CCCCOc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12.
What is the InChIKey of 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is XAQAXLLEJACTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-2-3-12-28-17-13-18(24)26-22-20(17)19(14-8-10-25-11-9-14)21(27-22)15-4-6-16(23)7-5-15/h4-11,13H,2-3,12H2,1H3,(H3,24,26,27).
What are the key properties of 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine?
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 376.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 10833355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).