4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C36H42BBrN4O4 — CID 157136988

IUPAC4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)c1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BN2O3.C15H15BrN2O/c1-14(2)16-11-12-23-18(13-16)24-19(25)15-7-9-17(10-8-15)22-26-20(3,4)21(5,6)27-22;1-10(2)12-7-8-17-14(9-12)18-15(19)11-3-5-13(16)6-4-11/h7-14H,1-6H3,(H,23,24,25);3-10H,1-2H3,(H,17,18,19)
InChIKeyAJSUARUQMSLPBU-UHFFFAOYSA-N
MW685.47 g/mol
LogP7.98
Rot. Bonds7

About 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 157136988) has the molecular formula C36H42BBrN4O4 and a molecular weight of 685.47 g/mol. Its IUPAC name is 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID157136988
Molecular FormulaC36H42BBrN4O4
Molecular Weight685.47 g/mol
Exact Mass684.25
IUPAC Name4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)c1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H27BN2O3.C15H15BrN2O/c1-14(2)16-11-12-23-18(13-16)24-19(25)15-7-9-17(10-8-15)22-26-20(3,4)21(5,6)27-22;1-10(2)12-7-8-17-14(9-12)18-15(19)11-3-5-13(16)6-4-11/h7-14H,1-6H3,(H,23,24,25);3-10H,1-2H3,(H,17,18,19)
InChIKeyAJSUARUQMSLPBU-UHFFFAOYSA-N
XLogP7.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.47
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

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Related Compounds

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CID 1102249
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CID 18106763
4-bromo-N-[3-[(3-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
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2-(4-benzoylpiperazin-1-yl)-N-(5-bromopyridin-2-yl)acetamide
CID 660992
4-bromo-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzamide
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4-bromo-N-[3-[(4-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
CID 24240704
(Z)-N-(5-(1-(4-bromophenyl)prop-1-en-1-yl)pyridin-2-yl)-4-methylnicotinamide
CID 70979367
N-2-pyridinyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
CID 155524796
4-Bromo-N-2-pyridinylbenzamide
CID 838563
N-[[5-(4-bromophenyl)-4-methyl-2-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 13242683
N-(4-fluoropyridin-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71222688

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 157136988) is 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC(C)c1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CC(C)c1ccnc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is AJSUARUQMSLPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O3.C15H15BrN2O/c1-14(2)16-11-12-23-18(13-16)24-19(25)15-7-9-17(10-8-15)22-26-20(3,4)21(5,6)27-22;1-10(2)12-7-8-17-14(9-12)18-15(19)11-3-5-13(16)6-4-11/h7-14H,1-6H3,(H,23,24,25);3-10H,1-2H3,(H,17,18,19).
What are the key properties of 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 685.47 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 157136988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).