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

C19H19FN4O — CID 171633894

IUPAC2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C#N)c3cc(C)c(C)nc32)c1C
InChIInChI=1S/C19H19FN4O/c1-9-6-13-14(8-21)18(22)24(19(13)23-12(9)4)17-10(2)15(20)7-16(25-5)11(17)3/h6-7H,22H2,1-5H3
InChIKeySWVHCHBIAWGJTP-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.86
Rot. Bonds2

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

2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 171633894) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID171633894
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C#N)c3cc(C)c(C)nc32)c1C
InChIInChI=1S/C19H19FN4O/c1-9-6-13-14(8-21)18(22)24(19(13)23-12(9)4)17-10(2)15(20)7-16(25-5)11(17)3/h6-7H,22H2,1-5H3
InChIKeySWVHCHBIAWGJTP-UHFFFAOYSA-N
XLogP3.86
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.86
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-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 171633894) is 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is COc1cc(F)c(C)c(-n2c(N)c(C#N)c3cc(C)c(C)nc32)c1C.
What is the InChIKey of 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is SWVHCHBIAWGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-9-6-13-14(8-21)18(22)24(19(13)23-12(9)4)17-10(2)15(20)7-16(25-5)11(17)3/h6-7H,22H2,1-5H3.
What are the key properties of 2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 3.86, 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-fluoro-5-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 171633894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).