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

C22H16F3N5O — CID 176732988

IUPAC2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)c(C(F)(F)F)c3)cc2c1C#N
InChIInChI=1S/C22H16F3N5O/c1-10-3-4-18(31)11(2)19(10)15-9-29-21-13(14(15)7-26)6-17(30-21)12-5-16(22(23,24)25)20(27)28-8-12/h3-6,8-9,31H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyBEBKCHJXDJNEKV-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.09
Rot. Bonds2

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

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176732988) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID176732988
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)c(C(F)(F)F)c3)cc2c1C#N
InChIInChI=1S/C22H16F3N5O/c1-10-3-4-18(31)11(2)19(10)15-9-29-21-13(14(15)7-26)6-17(30-21)12-5-16(22(23,24)25)20(27)28-8-12/h3-6,8-9,31H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyBEBKCHJXDJNEKV-UHFFFAOYSA-N
XLogP5.09
TPSA111.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176732988) is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)c(C(F)(F)F)c3)cc2c1C#N.
What is the InChIKey of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is BEBKCHJXDJNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c1-10-3-4-18(31)11(2)19(10)15-9-29-21-13(14(15)7-26)6-17(30-21)12-5-16(22(23,24)25)20(27)28-8-12/h3-6,8-9,31H,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 423.40 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176732988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).