N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide

C43H39Br2F2IN6OS — CID 158186328

IUPACN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide
SMILESC.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Fc1cccnc1.I.NC1=NC(c2cccc(Br)c2)(c2ccncc2F)c2ccccc21
InChIInChI=1S/C19H13BrFN3.C18H17BrN2OS.C5H4FN.CH4.HI/c20-13-5-3-4-12(10-13)19(16-8-9-23-11-17(16)21)15-7-2-1-6-14(15)18(22)24-19;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;6-5-2-1-3-7-4-5;;/h1-11H,(H2,22,24);4-11H,1-3H3;1-4H;1H4;1H
InChIKeyMRLXPLJKIDCDGO-UHFFFAOYSA-N
MW1012.60 g/mol
LogP11.09
Rot. Bonds5

About N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide

N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide (PubChem CID 158186328) has the molecular formula C43H39Br2F2IN6OS and a molecular weight of 1012.60 g/mol. Its IUPAC name is N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide
PubChem CID158186328
Molecular FormulaC43H39Br2F2IN6OS
Molecular Weight1012.60 g/mol
Exact Mass1010.03
IUPAC NameN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide
SMILESC.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Fc1cccnc1.I.NC1=NC(c2cccc(Br)c2)(c2ccncc2F)c2ccccc21
InChIInChI=1S/C19H13BrFN3.C18H17BrN2OS.C5H4FN.CH4.HI/c20-13-5-3-4-12(10-13)19(16-8-9-23-11-17(16)21)15-7-2-1-6-14(15)18(22)24-19;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;6-5-2-1-3-7-4-5;;/h1-11H,(H2,22,24);4-11H,1-3H3;1-4H;1H4;1H
InChIKeyMRLXPLJKIDCDGO-UHFFFAOYSA-N
XLogP11.09
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.60
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide
CID 158416787
lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium
CID 158566982
N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;methane;4-methylpyridine;yttrium
CID 159563394
lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide
CID 159649790
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160301124
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160990578
dilithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;2-methylpropane;4H-pyridin-4-ide
CID 161744262
3-Bromo-5-fluoropyridine;3-(3-bromophenyl)-3-methylisoindol-1-amine;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylisoindol-1-amine
CID 169431104

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide?
The IUPAC name of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide (CID 158186328) is N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide.
What is the SMILES notation for N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide?
The canonical SMILES for N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide is C.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Fc1cccnc1.I.NC1=NC(c2cccc(Br)c2)(c2ccncc2F)c2ccccc21.
What is the InChIKey of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide?
The InChIKey is MRLXPLJKIDCDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3.C18H17BrN2OS.C5H4FN.CH4.HI/c20-13-5-3-4-12(10-13)19(16-8-9-23-11-17(16)21)15-7-2-1-6-14(15)18(22)24-19;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;6-5-2-1-3-7-4-5;;/h1-11H,(H2,22,24);4-11H,1-3H3;1-4H;1H4;1H.
What are the key properties of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide?
N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide has a molecular weight of 1012.60 g/mol, XLogP of 11.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide is sourced from PubChem (CID 158186328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).