3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine

C20H14BrF2N3 — CID 58579499

IUPAC3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine
SMILESCc1cc(C2(c3cc(Br)ccc3F)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C20H14BrF2N3/c1-11-9-12(7-8-25-11)20(15-10-13(21)5-6-16(15)22)14-3-2-4-17(23)18(14)19(24)26-20/h2-10H,1H3,(H2,24,26)
InChIKeySMIGHGQBFHXUSR-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.44
Rot. Bonds2

About 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine

3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine (PubChem CID 58579499) has the molecular formula C20H14BrF2N3 and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine
PubChem CID58579499
Molecular FormulaC20H14BrF2N3
Molecular Weight414.25 g/mol
Exact Mass413.03
IUPAC Name3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine
SMILESCc1cc(C2(c3cc(Br)ccc3F)N=C(N)c3c(F)cccc32)ccn1
InChIInChI=1S/C20H14BrF2N3/c1-11-9-12(7-8-25-11)20(15-10-13(21)5-6-16(15)22)14-3-2-4-17(23)18(14)19(24)26-20/h2-10H,1H3,(H2,24,26)
InChIKeySMIGHGQBFHXUSR-UHFFFAOYSA-N
XLogP4.44
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine (CID 58579499) is 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine is Cc1cc(C2(c3cc(Br)ccc3F)N=C(N)c3c(F)cccc32)ccn1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine?
The InChIKey is SMIGHGQBFHXUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N3/c1-11-9-12(7-8-25-11)20(15-10-13(21)5-6-16(15)22)14-3-2-4-17(23)18(14)19(24)26-20/h2-10H,1H3,(H2,24,26).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine?
3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine has a molecular weight of 414.25 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-7-fluoro-3-(2-methyl-4-pyridinyl)isoindol-1-amine is sourced from PubChem (CID 58579499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).