2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)

C23H28Br3N3O5 — CID 161056075

IUPAC2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)
SMILESC.CC(C)(O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.[H][2H]
InChIInChI=1S/C8H10BrNO.2C7H6BrNO2.CH4.H2/c1-8(2,11)6-3-7(9)5-10-4-6;2*1-11-7(10)5-2-6(8)4-9-3-5;;/h3-5,11H,1-2H3;2*2-4H,1H3;1H4;1H/i;;;;1+1
InChIKeyUCTOJGDJMNDQDD-RCUQKECRSA-N
MW667.21 g/mol
LogP6.22
Rot. Bonds3

About 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)

2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) (PubChem CID 161056075) has the molecular formula C23H28Br3N3O5 and a molecular weight of 667.21 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate).

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)
PubChem CID161056075
Molecular FormulaC23H28Br3N3O5
Molecular Weight667.21 g/mol
Exact Mass663.96
IUPAC Name2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)
SMILESC.CC(C)(O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.[H][2H]
InChIInChI=1S/C8H10BrNO.2C7H6BrNO2.CH4.H2/c1-8(2,11)6-3-7(9)5-10-4-6;2*1-11-7(10)5-2-6(8)4-9-3-5;;/h3-5,11H,1-2H3;2*2-4H,1H3;1H4;1H/i;;;;1+1
InChIKeyUCTOJGDJMNDQDD-RCUQKECRSA-N
XLogP6.22
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) with MolForge

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Related Compounds

methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
CID 139183019
4-(3-Bromo-5-carboxy-4-pyridinyl)-5-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 90831303
Dimagnesium;2-(5-bromo-3-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;3,5-dibromopyridine;5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-one;propane;dichloride
CID 157305196
5-Bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158340292
1-(5-Bromopyridin-3-yl)ethanone;2-(5-bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 158396497
[5-Methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158694409
5-Bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
CID 159174710
1-(5-Bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
CID 161016695
CID 139074704
CID 139074704
Octaoxidanium;dizinc;tetrakis(5-bromopyridine-3-carboxylate);tetrakis(5-bromopyridine-3-carboxylic acid)
CID 168348334
[tetraaqua(5-bromonicotinato-k2O,O')bis(5-bromonicotinato-kO)dysprosium(III)]
CID 168354560
tert-Butyl 5-bromonicotinate
CID 18422124

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)?
The IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) (CID 161056075) is 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate).
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) is C.CC(C)(O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Br)c1.[H][2H].
What is the InChIKey of 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)?
The InChIKey is UCTOJGDJMNDQDD-RCUQKECRSA-N. The full InChI is InChI=1S/C8H10BrNO.2C7H6BrNO2.CH4.H2/c1-8(2,11)6-3-7(9)5-10-4-6;2*1-11-7(10)5-2-6(8)4-9-3-5;;/h3-5,11H,1-2H3;2*2-4H,1H3;1H4;1H/i;;;;1+1.
What are the key properties of 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate)?
2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) has a molecular weight of 667.21 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)propan-2-ol;deuterium monohydride;methane;bis(methyl 5-bromopyridine-3-carboxylate) is sourced from PubChem (CID 161056075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).