2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

C18H15F3N4O — CID 156869484

IUPAC2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)cnc32)c1C
InChIInChI=1S/C18H15F3N4O/c1-9-4-5-14(26-3)10(2)15(9)25-16(23)13(7-22)12-6-11(18(19,20)21)8-24-17(12)25/h4-6,8H,23H2,1-3H3
InChIKeyOMTCSZBZKYLNQJ-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.12
Rot. Bonds2

About 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile

2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 156869484) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID156869484
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)cnc32)c1C
InChIInChI=1S/C18H15F3N4O/c1-9-4-5-14(26-3)10(2)15(9)25-16(23)13(7-22)12-6-11(18(19,20)21)8-24-17(12)25/h4-6,8H,23H2,1-3H3
InChIKeyOMTCSZBZKYLNQJ-UHFFFAOYSA-N
XLogP4.12
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 156869484) is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)cnc32)c1C.
What is the InChIKey of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is OMTCSZBZKYLNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-9-4-5-14(26-3)10(2)15(9)25-16(23)13(7-22)12-6-11(18(19,20)21)8-24-17(12)25/h4-6,8H,23H2,1-3H3.
What are the key properties of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 360.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 156869484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).