2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide

C33H37BCl2I7N4O2- — CID 161278950

IUPAC2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide
SMILESCN1CCC[C@H]1c1cnc(Cl)cc1-c1ccccc1.CN1CCC[C@H]1c1cnc(Cl)cc1I.IC(I)I.I[I-]I.OB(O)c1ccccc1
InChIInChI=1S/C16H17ClN2.C10H12ClIN2.C6H7BO2.CHI3.I3/c1-19-9-5-8-15(19)14-11-18-16(17)10-13(14)12-6-3-2-4-7-12;1-14-4-2-3-9(14)7-6-13-10(11)5-8(7)12;8-7(9)6-4-2-1-3-5-6;2-1(3)4;1-3-2/h2-4,6-7,10-11,15H,5,8-9H2,1H3;5-6,9H,2-4H2,1H3;1-5,8-9H;1H;/q;;;;-1/t15-;9-;;;/m00.../s1
InChIKeyYDOXHZUVIMLYET-PKNFMROWSA-N
MW1491.73 g/mol
LogP7.99
Rot. Bonds4

About 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide

2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide (PubChem CID 161278950) has the molecular formula C33H37BCl2I7N4O2- and a molecular weight of 1491.73 g/mol. Its IUPAC name is 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide.

Molecular Properties

Compound Name2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide
PubChem CID161278950
Molecular FormulaC33H37BCl2I7N4O2-
Molecular Weight1491.73 g/mol
Exact Mass1490.57
IUPAC Name2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide
SMILESCN1CCC[C@H]1c1cnc(Cl)cc1-c1ccccc1.CN1CCC[C@H]1c1cnc(Cl)cc1I.IC(I)I.I[I-]I.OB(O)c1ccccc1
InChIInChI=1S/C16H17ClN2.C10H12ClIN2.C6H7BO2.CHI3.I3/c1-19-9-5-8-15(19)14-11-18-16(17)10-13(14)12-6-3-2-4-7-12;1-14-4-2-3-9(14)7-6-13-10(11)5-8(7)12;8-7(9)6-4-2-1-3-5-6;2-1(3)4;1-3-2/h2-4,6-7,10-11,15H,5,8-9H2,1H3;5-6,9H,2-4H2,1H3;1-5,8-9H;1H;/q;;;;-1/t15-;9-;;;/m00.../s1
InChIKeyYDOXHZUVIMLYET-PKNFMROWSA-N
XLogP7.99
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.73
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis[2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]-phenylphosphane
CID 58470782
Bis[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-phenylphosphane
CID 76796474
Carbanide;2-chloropyridine;ethane;palladium;phenylboronic acid;2-phenylpyridine;bis(yttrium)
CID 157115811
2-Chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid
CID 157208464
2-Chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid
CID 157378902
2-Chloro-5-iodopyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(4-iodo-2,6-dimethylphenyl)boronic acid
CID 157477658
2-(6-Chloro-3-pyridinyl)-7,7-dimethyl-7-azoniabicyclo[2.2.1]heptane;2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane;methane;iodide
CID 157801872
carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;vanadium
CID 157818535
2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;triiodide;hydroiodide
CID 157855945
4-Chloro-2-phenylpyridine;2,4-dichloropyridine;methane;phenylboronic acid
CID 158033428
2-Chloro-4-phenylpyridine;2-iodo-4-phenylpyridine
CID 158056554
6-Chloro-4-iodopyridin-3-amine;6-chloro-4-phenylpyridin-3-amine;phenylboronic acid
CID 158293926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide?
The IUPAC name of 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide (CID 161278950) is 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide.
What is the SMILES notation for 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide?
The canonical SMILES for 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide is CN1CCC[C@H]1c1cnc(Cl)cc1-c1ccccc1.CN1CCC[C@H]1c1cnc(Cl)cc1I.IC(I)I.I[I-]I.OB(O)c1ccccc1.
What is the InChIKey of 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide?
The InChIKey is YDOXHZUVIMLYET-PKNFMROWSA-N. The full InChI is InChI=1S/C16H17ClN2.C10H12ClIN2.C6H7BO2.CHI3.I3/c1-19-9-5-8-15(19)14-11-18-16(17)10-13(14)12-6-3-2-4-7-12;1-14-4-2-3-9(14)7-6-13-10(11)5-8(7)12;8-7(9)6-4-2-1-3-5-6;2-1(3)4;1-3-2/h2-4,6-7,10-11,15H,5,8-9H2,1H3;5-6,9H,2-4H2,1H3;1-5,8-9H;1H;/q;;;;-1/t15-;9-;;;/m00.../s1.
What are the key properties of 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide?
2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide has a molecular weight of 1491.73 g/mol, XLogP of 7.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide is sourced from PubChem (CID 161278950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).