2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile

C18H16BrFN4O — CID 171633867

IUPAC2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(Br)c(C)nc32)c1C
InChIInChI=1S/C18H16BrFN4O/c1-8-5-14(20)16(25-4)9(2)15(8)24-17(22)12(7-21)11-6-13(19)10(3)23-18(11)24/h5-6H,22H2,1-4H3
InChIKeyMSIQLNVAXIMMBY-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.31
Rot. Bonds2

About 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile

2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 171633867) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID171633867
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(Br)c(C)nc32)c1C
InChIInChI=1S/C18H16BrFN4O/c1-8-5-14(20)16(25-4)9(2)15(8)24-17(22)12(7-21)11-6-13(19)10(3)23-18(11)24/h5-6H,22H2,1-4H3
InChIKeyMSIQLNVAXIMMBY-UHFFFAOYSA-N
XLogP4.31
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 171633867) is 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is COc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(Br)c(C)nc32)c1C.
What is the InChIKey of 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is MSIQLNVAXIMMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c1-8-5-14(20)16(25-4)9(2)15(8)24-17(22)12(7-21)11-6-13(19)10(3)23-18(11)24/h5-6H,22H2,1-4H3.
What are the key properties of 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 403.26 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 171633867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).