3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine

C21H18BrFN4O — CID 58579484

IUPAC3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3ccnc(Br)c3)N=C(N)c3c(F)cccc32)nc1C
InChIInChI=1S/C21H18BrFN4O/c1-11-9-16(26-12(2)19(11)28-3)21(13-7-8-25-17(22)10-13)14-5-4-6-15(23)18(14)20(24)27-21/h4-10H,1-3H3,(H2,24,27)
InChIKeyCQZCFWNLPALUHE-UHFFFAOYSA-N
MW441.30 g/mol
LogP4.01
Rot. Bonds3

About 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine

3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine (PubChem CID 58579484) has the molecular formula C21H18BrFN4O and a molecular weight of 441.30 g/mol. Its IUPAC name is 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine
PubChem CID58579484
Molecular FormulaC21H18BrFN4O
Molecular Weight441.30 g/mol
Exact Mass440.06
IUPAC Name3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3ccnc(Br)c3)N=C(N)c3c(F)cccc32)nc1C
InChIInChI=1S/C21H18BrFN4O/c1-11-9-16(26-12(2)19(11)28-3)21(13-7-8-25-17(22)10-13)14-5-4-6-15(23)18(14)20(24)27-21/h4-10H,1-3H3,(H2,24,27)
InChIKeyCQZCFWNLPALUHE-UHFFFAOYSA-N
XLogP4.01
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine?
The IUPAC name of 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine (CID 58579484) is 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine.
What is the SMILES notation for 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine?
The canonical SMILES for 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine is COc1c(C)cc(C2(c3ccnc(Br)c3)N=C(N)c3c(F)cccc32)nc1C.
What is the InChIKey of 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine?
The InChIKey is CQZCFWNLPALUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O/c1-11-9-16(26-12(2)19(11)28-3)21(13-7-8-25-17(22)10-13)14-5-4-6-15(23)18(14)20(24)27-21/h4-10H,1-3H3,(H2,24,27).
What are the key properties of 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine?
3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine has a molecular weight of 441.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-pyridinyl)-7-fluoro-3-(5-methoxy-4,6-dimethyl-2-pyridinyl)isoindol-1-amine is sourced from PubChem (CID 58579484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).