2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

C19H17F3N4O2 — CID 177163626

IUPAC2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)n(C)c(=O)c32)c1C
InChIInChI=1S/C19H17F3N4O2/c1-9-5-6-13(28-4)10(2)15(9)26-16-11(12(8-23)17(26)24)7-14(19(20,21)22)25(3)18(16)27/h5-7H,24H2,1-4H3
InChIKeyXARSGFBJTNWHHK-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.43
Rot. Bonds2

About 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (PubChem CID 177163626) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
PubChem CID177163626
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)n(C)c(=O)c32)c1C
InChIInChI=1S/C19H17F3N4O2/c1-9-5-6-13(28-4)10(2)15(9)26-16-11(12(8-23)17(26)24)7-14(19(20,21)22)25(3)18(16)27/h5-7H,24H2,1-4H3
InChIKeyXARSGFBJTNWHHK-UHFFFAOYSA-N
XLogP3.43
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (CID 177163626) is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)n(C)c(=O)c32)c1C.
What is the InChIKey of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The InChIKey is XARSGFBJTNWHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-9-5-6-13(28-4)10(2)15(9)26-16-11(12(8-23)17(26)24)7-14(19(20,21)22)25(3)18(16)27/h5-7H,24H2,1-4H3.
What are the key properties of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile has a molecular weight of 390.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 177163626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).