2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

C19H16BrF3N4O2 — CID 177163607

IUPAC2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCOc1c(Br)cc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)n(C)c(=O)c32)c1C
InChIInChI=1S/C19H16BrF3N4O2/c1-8-5-12(20)16(29-4)9(2)14(8)27-15-10(11(7-24)17(27)25)6-13(19(21,22)23)26(3)18(15)28/h5-6H,25H2,1-4H3
InChIKeyBABQLUPPPOCDMI-UHFFFAOYSA-N
MW469.26 g/mol
LogP4.19
Rot. Bonds2

About 2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile

2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (PubChem CID 177163607) has the molecular formula C19H16BrF3N4O2 and a molecular weight of 469.26 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
PubChem CID177163607
Molecular FormulaC19H16BrF3N4O2
Molecular Weight469.26 g/mol
Exact Mass468.04
IUPAC Name2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCOc1c(Br)cc(C)c(-n2c(N)c(C#N)c3cc(C(F)(F)F)n(C)c(=O)c32)c1C
InChIInChI=1S/C19H16BrF3N4O2/c1-8-5-12(20)16(29-4)9(2)14(8)27-15-10(11(7-24)17(27)25)6-13(19(21,22)23)26(3)18(15)28/h5-6H,25H2,1-4H3
InChIKeyBABQLUPPPOCDMI-UHFFFAOYSA-N
XLogP4.19
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-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-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile (CID 177163607) is 2-amino-1-(4-bromo-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-(4-bromo-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-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is COc1c(Br)cc(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-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
The InChIKey is BABQLUPPPOCDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O2/c1-8-5-12(20)16(29-4)9(2)14(8)27-15-10(11(7-24)17(27)25)6-13(19(21,22)23)26(3)18(15)28/h5-6H,25H2,1-4H3.
What are the key properties of 2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile?
2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile has a molecular weight of 469.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxo-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 177163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).