2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide

C20H20BrFN4O2 — CID 175985311

IUPAC2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C(N)=O)c3cnc(C4CC4)c(Br)c32)c1C
InChIInChI=1S/C20H20BrFN4O2/c1-8-12(22)6-13(28-3)9(2)17(8)26-18-11(14(19(26)23)20(24)27)7-25-16(15(18)21)10-4-5-10/h6-7,10H,4-5,23H2,1-3H3,(H2,24,27)
InChIKeyXYLJGRDIQMTSBJ-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.11
Rot. Bonds4

About 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide

2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 175985311) has the molecular formula C20H20BrFN4O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID175985311
Molecular FormulaC20H20BrFN4O2
Molecular Weight447.31 g/mol
Exact Mass446.08
IUPAC Name2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C(N)=O)c3cnc(C4CC4)c(Br)c32)c1C
InChIInChI=1S/C20H20BrFN4O2/c1-8-12(22)6-13(28-3)9(2)17(8)26-18-11(14(19(26)23)20(24)27)7-25-16(15(18)21)10-4-5-10/h6-7,10H,4-5,23H2,1-3H3,(H2,24,27)
InChIKeyXYLJGRDIQMTSBJ-UHFFFAOYSA-N
XLogP4.11
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide (CID 175985311) is 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide is COc1cc(F)c(C)c(-n2c(N)c(C(N)=O)c3cnc(C4CC4)c(Br)c32)c1C.
What is the InChIKey of 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is XYLJGRDIQMTSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2/c1-8-12(22)6-13(28-3)9(2)17(8)26-18-11(14(19(26)23)20(24)27)7-25-16(15(18)21)10-4-5-10/h6-7,10H,4-5,23H2,1-3H3,(H2,24,27).
What are the key properties of 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide?
2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 447.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 175985311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).