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

C17H16BrFN4O2 — CID 171633896

IUPAC2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cc(F)c(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Br)c(C)nc21
InChIInChI=1S/C17H16BrFN4O2/c1-6-4-11(19)14(24)7(2)13(6)23-15(20)12(16(21)25)9-5-10(18)8(3)22-17(9)23/h4-5,24H,20H2,1-3H3,(H2,21,25)
InChIKeyZHBVHXGQQUWSGP-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.24
Rot. Bonds2

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

2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 171633896) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID171633896
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cc(F)c(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Br)c(C)nc21
InChIInChI=1S/C17H16BrFN4O2/c1-6-4-11(19)14(24)7(2)13(6)23-15(20)12(16(21)25)9-5-10(18)8(3)22-17(9)23/h4-5,24H,20H2,1-3H3,(H2,21,25)
InChIKeyZHBVHXGQQUWSGP-UHFFFAOYSA-N
XLogP3.24
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 171633896) is 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide is Cc1cc(F)c(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Br)c(C)nc21.
What is the InChIKey of 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZHBVHXGQQUWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-6-4-11(19)14(24)7(2)13(6)23-15(20)12(16(21)25)9-5-10(18)8(3)22-17(9)23/h4-5,24H,20H2,1-3H3,(H2,21,25).
What are the key properties of 2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 407.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 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-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 171633896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).