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

C22H16F3N5O — CID 172556492

IUPAC5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3N5O/c1-10-4-5-16(31)11(2)17(10)15-9-29-21-18(14(15)6-26)19(22(23,24)25)20(30-21)13-7-27-12(3)28-8-13/h4-5,7-9,31H,1-3H3,(H,29,30)
InChIKeySBSCSMIRLJJKMW-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.21
Rot. Bonds2

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

5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 172556492) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID172556492
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3N5O/c1-10-4-5-16(31)11(2)17(10)15-9-29-21-18(14(15)6-26)19(22(23,24)25)20(30-21)13-7-27-12(3)28-8-13/h4-5,7-9,31H,1-3H3,(H,29,30)
InChIKeySBSCSMIRLJJKMW-UHFFFAOYSA-N
XLogP5.21
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 172556492) is 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2C(F)(F)F)cn1.
What is the InChIKey of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is SBSCSMIRLJJKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c1-10-4-5-16(31)11(2)17(10)15-9-29-21-18(14(15)6-26)19(22(23,24)25)20(30-21)13-7-27-12(3)28-8-13/h4-5,7-9,31H,1-3H3,(H,29,30).
What are the key properties of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 423.40 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(2-methylpyrimidin-5-yl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 172556492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).