3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine

C40H32Br2F2N6 — CID 169431104

IUPAC3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
SMILESCC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)c2ccccc21.CC1(c2cccc(Br)c2)N=C(N)c2ccccc21.Fc1cncc(Br)c1
InChIInChI=1S/C20H16FN3.C15H13BrN2.C5H3BrFN/c1-20(18-8-3-2-7-17(18)19(22)24-20)15-6-4-5-13(9-15)14-10-16(21)12-23-11-14;1-15(10-5-4-6-11(16)9-10)13-8-3-2-7-12(13)14(17)18-15;6-4-1-5(7)3-8-2-4/h2-12H,1H3,(H2,22,24);2-9H,1H3,(H2,17,18);1-3H
InChIKeyWVEVHTQREOBZBE-UHFFFAOYSA-N
MW794.54 g/mol
LogP9.28
Rot. Bonds3

About 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine

3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine (PubChem CID 169431104) has the molecular formula C40H32Br2F2N6 and a molecular weight of 794.54 g/mol. Its IUPAC name is 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine.

Molecular Properties

Compound Name3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
PubChem CID169431104
Molecular FormulaC40H32Br2F2N6
Molecular Weight794.54 g/mol
Exact Mass792.10
IUPAC Name3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
SMILESCC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)c2ccccc21.CC1(c2cccc(Br)c2)N=C(N)c2ccccc21.Fc1cncc(Br)c1
InChIInChI=1S/C20H16FN3.C15H13BrN2.C5H3BrFN/c1-20(18-8-3-2-7-17(18)19(22)24-20)15-6-4-5-13(9-15)14-10-16(21)12-23-11-14;1-15(10-5-4-6-11(16)9-10)13-8-3-2-7-12(13)14(17)18-15;6-4-1-5(7)3-8-2-4/h2-12H,1H3,(H2,22,24);2-9H,1H3,(H2,17,18);1-3H
InChIKeyWVEVHTQREOBZBE-UHFFFAOYSA-N
XLogP9.28
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.54
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine with MolForge

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Related Compounds

4-Fluoro-1-(3-(5-fluoropyridin-3-yl)phenyl)-1-(pyridin-4-yl)-1H-isoindol-3-amine
CID 46206294
6-Fluoro-1-pyridin-4-yl-1-(3-pyridin-3-ylphenyl)-1H-isoindol-3-amine
CID 24874607
6-Fluoro-1-[3-(2-fluoropyridin-3-yl)phenyl]-1-pyridin-4-yl-1H-isoindol-3-amine
CID 24874610
1-[4-Fluoro-3-(2-fluoropyridin-3-yl)phenyl]-1-pyridin-4-yl-1H-isoindol-3-amine
CID 24874738
1-(2-Fluoropyridin-4-yl)-1-[3-(2-fluoropyridin-3-yl)phenyl]-1H-isoindol-3-amine
CID 24874782
1-(5-Fluoropyridin-3-yl)-1-[3-(2-fluoropyridin-3-yl)phenyl]-1H-isoindol-3-amine
CID 24874822
3-[3-(2-Fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine
CID 24875232
4-Fluoro-1-(2-fluoro-5-(5-fluoropyridin-3-yl)phenyl)-1-(2-methylpyridin-4-yl)-1H-isoindol-3-amine
CID 46205640
4-Fluoro-1-(2-fluoro-5-(pyridin-3-yl)phenyl)-1-(2-methylpyridin-4-yl)-1H-isoindol-3-amine
CID 46205641
1-(3-Bromo-4-fluorophenyl)-4-fluoro-1-(pyridin-4-yl)-1H-isoindol-3-amine
CID 58579477
1-(3-bromophenyl)-4-fluoro-1-(pyridin-4-yl)-1H-isoindol-3-amine
CID 58579485
1-(5-Bromo-2-fluorophenyl)-4-fluoro-1-(2-methylpyridin-4-yl)-1H-isoindol-3-amine
CID 58579499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine?
The IUPAC name of 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine (CID 169431104) is 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine.
What is the SMILES notation for 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine?
The canonical SMILES for 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine is CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)c2ccccc21.CC1(c2cccc(Br)c2)N=C(N)c2ccccc21.Fc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine?
The InChIKey is WVEVHTQREOBZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3.C15H13BrN2.C5H3BrFN/c1-20(18-8-3-2-7-17(18)19(22)24-20)15-6-4-5-13(9-15)14-10-16(21)12-23-11-14;1-15(10-5-4-6-11(16)9-10)13-8-3-2-7-12(13)14(17)18-15;6-4-1-5(7)3-8-2-4/h2-12H,1H3,(H2,22,24);2-9H,1H3,(H2,17,18);1-3H.
What are the key properties of 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine?
3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine has a molecular weight of 794.54 g/mol, XLogP of 9.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine is sourced from PubChem (CID 169431104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).