3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine

C21H16BrFN4 — CID 58579487

IUPAC3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine
SMILESNC1=NC(c2ccnc(Br)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIInChI=1S/C21H16BrFN4/c22-18-11-14(7-9-26-18)21(13-6-8-25-17(10-13)12-4-5-12)15-2-1-3-16(23)19(15)20(24)27-21/h1-3,6-12H,4-5H2,(H2,24,27)
InChIKeyMLTXTSSDJJLCSH-UHFFFAOYSA-N
MW423.29 g/mol
LogP4.27
Rot. Bonds3

About 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine

3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine (PubChem CID 58579487) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine
PubChem CID58579487
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC Name3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine
SMILESNC1=NC(c2ccnc(Br)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIInChI=1S/C21H16BrFN4/c22-18-11-14(7-9-26-18)21(13-6-8-25-17(10-13)12-4-5-12)15-2-1-3-16(23)19(15)20(24)27-21/h1-3,6-12H,4-5H2,(H2,24,27)
InChIKeyMLTXTSSDJJLCSH-UHFFFAOYSA-N
XLogP4.27
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine?
The IUPAC name of 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine (CID 58579487) is 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine.
What is the SMILES notation for 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine?
The canonical SMILES for 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine is NC1=NC(c2ccnc(Br)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21.
What is the InChIKey of 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine?
The InChIKey is MLTXTSSDJJLCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4/c22-18-11-14(7-9-26-18)21(13-6-8-25-17(10-13)12-4-5-12)15-2-1-3-16(23)19(15)20(24)27-21/h1-3,6-12H,4-5H2,(H2,24,27).
What are the key properties of 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine?
3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine has a molecular weight of 423.29 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-pyridinyl)-3-(2-cyclopropyl-4-pyridinyl)-7-fluoroisoindol-1-amine is sourced from PubChem (CID 58579487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).