3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C21H16FN5O — CID 176732962

IUPAC3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2F)cn1
InChIInChI=1S/C21H16FN5O/c1-10-4-5-16(28)11(2)17(10)15-9-26-21-18(14(15)6-23)19(22)20(27-21)13-7-24-12(3)25-8-13/h4-5,7-9,28H,1-3H3,(H,26,27)
InChIKeyWZGJIQDRTGSQHF-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.33
Rot. Bonds2

About 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176732962) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID176732962
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2F)cn1
InChIInChI=1S/C21H16FN5O/c1-10-4-5-16(28)11(2)17(10)15-9-26-21-18(14(15)6-23)19(22)20(27-21)13-7-24-12(3)25-8-13/h4-5,7-9,28H,1-3H3,(H,26,27)
InChIKeyWZGJIQDRTGSQHF-UHFFFAOYSA-N
XLogP4.33
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176732962) is 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2F)cn1.
What is the InChIKey of 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is WZGJIQDRTGSQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O/c1-10-4-5-16(28)11(2)17(10)15-9-26-21-18(14(15)6-23)19(22)20(27-21)13-7-24-12(3)25-8-13/h4-5,7-9,28H,1-3H3,(H,26,27).
What are the key properties of 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 373.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176732962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).