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

C39H29Br2F2IN6OS — CID 158416787

IUPACN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide
SMILESCS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Fc1cccnc1.I.NC1=NC(c2cccc(Br)c2)(c2ccncc2F)c2ccccc21
InChIInChI=1S/C19H13BrFN3.C15H11BrN2OS.C5H4FN.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;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;6-5-2-1-3-7-4-5;/h1-11H,(H2,22,24);2-9H,1H3;1-4H;1H
InChIKeyXOLGOOCDPGPCPS-UHFFFAOYSA-N
MW954.48 g/mol
LogP9.28
Rot. Bonds5

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

N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide (PubChem CID 158416787) has the molecular formula C39H29Br2F2IN6OS and a molecular weight of 954.48 g/mol. Its IUPAC name is N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide
PubChem CID158416787
Molecular FormulaC39H29Br2F2IN6OS
Molecular Weight954.48 g/mol
Exact Mass951.95
IUPAC NameN-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide
SMILESCS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Fc1cccnc1.I.NC1=NC(c2cccc(Br)c2)(c2ccncc2F)c2ccccc21
InChIInChI=1S/C19H13BrFN3.C15H11BrN2OS.C5H4FN.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;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;6-5-2-1-3-7-4-5;/h1-11H,(H2,22,24);2-9H,1H3;1-4H;1H
InChIKeyXOLGOOCDPGPCPS-UHFFFAOYSA-N
XLogP9.28
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.48
LogP ≤ 59.28
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]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide
CID 158186328
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]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide?
The IUPAC name of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide (CID 158416787) is N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide.
What is the SMILES notation for N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide?
The canonical SMILES for N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide is CS(=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]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide?
The InChIKey is XOLGOOCDPGPCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3.C15H11BrN2OS.C5H4FN.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;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;6-5-2-1-3-7-4-5;/h1-11H,(H2,22,24);2-9H,1H3;1-4H;1H.
What are the key properties of N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide?
N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide has a molecular weight of 954.48 g/mol, XLogP of 9.28, 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]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide is sourced from PubChem (CID 158416787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).