5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H32BBr2F2IN4O2 — CID 159510161

IUPAC5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=Cc3c(F)cccc3C2)OC1(C)C.Nc1ncc(Br)cc1C1=Cc2c(F)cccc2C1.Nc1ncc(Br)cc1I
InChIInChI=1S/C15H18BFO2.C14H10BrFN2.C5H4BrIN2/c1-14(2)15(3,4)19-16(18-14)11-8-10-6-5-7-13(17)12(10)9-11;15-10-6-12(14(17)18-7-10)9-4-8-2-1-3-13(16)11(8)5-9;6-3-1-4(7)5(8)9-2-3/h5-7,9H,8H2,1-4H3;1-3,5-7H,4H2,(H2,17,18);1-2H,(H2,8,9)
InChIKeyMAMLJPNVDFTXDB-UHFFFAOYSA-N
MW864.18 g/mol
LogP9.09
Rot. Bonds2

About 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159510161) has the molecular formula C34H32BBr2F2IN4O2 and a molecular weight of 864.18 g/mol. Its IUPAC name is 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159510161
Molecular FormulaC34H32BBr2F2IN4O2
Molecular Weight864.18 g/mol
Exact Mass862.00
IUPAC Name5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=Cc3c(F)cccc3C2)OC1(C)C.Nc1ncc(Br)cc1C1=Cc2c(F)cccc2C1.Nc1ncc(Br)cc1I
InChIInChI=1S/C15H18BFO2.C14H10BrFN2.C5H4BrIN2/c1-14(2)15(3,4)19-16(18-14)11-8-10-6-5-7-13(17)12(10)9-11;15-10-6-12(14(17)18-7-10)9-4-8-2-1-3-13(16)11(8)5-9;6-3-1-4(7)5(8)9-2-3/h5-7,9H,8H2,1-4H3;1-3,5-7H,4H2,(H2,17,18);1-2H,(H2,8,9)
InChIKeyMAMLJPNVDFTXDB-UHFFFAOYSA-N
XLogP9.09
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.18
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-Bromo-3-cyclopropylbenzene;5-(3-cyclopropylphenyl)-3-fluoropyridin-2-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157800296
3-bromo-2-nitropyridine;3-(3H-inden-4-yl)-2-nitropyridine;2-(3H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160139360
3-Bromo-5-(2-fluorophenyl)pyridine;3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160396624
3-Bromo-5-(4-fluorophenyl)pyridine;3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160426971
3-(4-Aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160898346
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 161000146
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161479691
4-Bromo-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161989255
5-Bromo-3-iodopyridin-2-amine;5-bromo-3-prop-1-en-2-ylpyridin-2-amine;methane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 162113181
[4-(6-Amino-3-pyridinyl)phenyl]boronic acid;5-bromopyridin-2-amine;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162149293
5-Bromo-3-iodopyridin-2-amine;5-bromo-3-methylpyridin-2-amine;diiodovanadium;ethane;ethane;2-iodopropane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;triiodovanadium
CID 165028333
3-bromo-5-iodopyridin-2-amine;tert-butyl 4-(6-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167639154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159510161) is 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=Cc3c(F)cccc3C2)OC1(C)C.Nc1ncc(Br)cc1C1=Cc2c(F)cccc2C1.Nc1ncc(Br)cc1I.
What is the InChIKey of 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MAMLJPNVDFTXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFO2.C14H10BrFN2.C5H4BrIN2/c1-14(2)15(3,4)19-16(18-14)11-8-10-6-5-7-13(17)12(10)9-11;15-10-6-12(14(17)18-7-10)9-4-8-2-1-3-13(16)11(8)5-9;6-3-1-4(7)5(8)9-2-3/h5-7,9H,8H2,1-4H3;1-3,5-7H,4H2,(H2,17,18);1-2H,(H2,8,9).
What are the key properties of 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 864.18 g/mol, XLogP of 9.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-fluoro-1H-inden-2-yl)pyridin-2-amine;5-bromo-3-iodopyridin-2-amine;2-(4-fluoro-1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159510161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).