2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione

C26H22FN3O3 — CID 67006589

IUPAC2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(c2cc(O)ccc2F)(c2c[nH]c3ncc(-c4cccnc4)cc23)C(=O)C1
InChIInChI=1S/C26H22FN3O3/c1-25(2)10-22(32)26(23(33)11-25,19-9-17(31)5-6-21(19)27)20-14-30-24-18(20)8-16(13-29-24)15-4-3-7-28-12-15/h3-9,12-14,31H,10-11H2,1-2H3,(H,29,30)
InChIKeyRYZJZBIEKUWIDR-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.71
Rot. Bonds3

About 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione

2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione (PubChem CID 67006589) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione
PubChem CID67006589
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(c2cc(O)ccc2F)(c2c[nH]c3ncc(-c4cccnc4)cc23)C(=O)C1
InChIInChI=1S/C26H22FN3O3/c1-25(2)10-22(32)26(23(33)11-25,19-9-17(31)5-6-21(19)27)20-14-30-24-18(20)8-16(13-29-24)15-4-3-7-28-12-15/h3-9,12-14,31H,10-11H2,1-2H3,(H,29,30)
InChIKeyRYZJZBIEKUWIDR-UHFFFAOYSA-N
XLogP4.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione (CID 67006589) is 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(c2cc(O)ccc2F)(c2c[nH]c3ncc(-c4cccnc4)cc23)C(=O)C1.
What is the InChIKey of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?
The InChIKey is RYZJZBIEKUWIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-25(2)10-22(32)26(23(33)11-25,19-9-17(31)5-6-21(19)27)20-14-30-24-18(20)8-16(13-29-24)15-4-3-7-28-12-15/h3-9,12-14,31H,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione?
2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione has a molecular weight of 443.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-hydroxyphenyl)-5,5-dimethyl-2-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 67006589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).