N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide

C16H19BBr2N2O3 — CID 139244987

IUPACN-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1ncc(Br)c(B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C16H19BBr2N2O3/c1-6-7-8-11(22)21-14-13(19)12(10(18)9-20-14)17-23-15(2,3)16(4,5)24-17/h1,9H,7-8H2,2-5H3,(H,20,21,22)
InChIKeyOZTKVOKJNANRMW-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.26
Rot. Bonds4

About N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide

N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide (PubChem CID 139244987) has the molecular formula C16H19BBr2N2O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide
PubChem CID139244987
Molecular FormulaC16H19BBr2N2O3
Molecular Weight457.96 g/mol
Exact Mass455.99
IUPAC NameN-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1ncc(Br)c(B2OC(C)(C)C(C)(C)O2)c1Br
InChIInChI=1S/C16H19BBr2N2O3/c1-6-7-8-11(22)21-14-13(19)12(10(18)9-20-14)17-23-15(2,3)16(4,5)24-17/h1,9H,7-8H2,2-5H3,(H,20,21,22)
InChIKeyOZTKVOKJNANRMW-UHFFFAOYSA-N
XLogP3.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-Dibromo-2-(pent-4-ynoylamino)-4-pyridinyl]-trifluoroboranuide
CID 139244988
3,5-Dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 139244986
2-(Pivalamido)pyridine-4-boronic acid pinacol ester
CID 49760498
N-(5-bromo-3,4-dimethyl-2-pyridinyl)propanamide
CID 58831700
N-[5-bromo-4-methyl-3-[2-(trimethyl-lambda4-sulfanyl)ethynyl]-2-pyridinyl]acetamide
CID 126539606
N-[5-bromo-4-methyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]acetamide
CID 140769650
N-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanamide
CID 140867496
tert-Butyl (5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate
CID 53398377
3-Bromo-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-2-amine
CID 72220383
3-Bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-2-amine
CID 72221114
3-Bromo-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-2-amine
CID 72221234
2-Bocamino-3-bromo-pyridine-5-boronic acid pinacol ester
CID 74788472

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide?
The IUPAC name of N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide (CID 139244987) is N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide.
What is the SMILES notation for N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide?
The canonical SMILES for N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide is C#CCCC(=O)Nc1ncc(Br)c(B2OC(C)(C)C(C)(C)O2)c1Br.
What is the InChIKey of N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide?
The InChIKey is OZTKVOKJNANRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBr2N2O3/c1-6-7-8-11(22)21-14-13(19)12(10(18)9-20-14)17-23-15(2,3)16(4,5)24-17/h1,9H,7-8H2,2-5H3,(H,20,21,22).
What are the key properties of N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide?
N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide has a molecular weight of 457.96 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dibromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pent-4-ynamide is sourced from PubChem (CID 139244987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).