2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide

C21H27BrN6O2 — CID 70830878

IUPAC2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3cnccn3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C21H27BrN6O2/c1-12-15-6-13(21(15,2)3)7-16(12)27-17-10-26-28(20(30)19(17)22)11-18(29)25-9-14-8-23-4-5-24-14/h4-5,8,10,12-13,15-16,27H,6-7,9,11H2,1-3H3,(H,25,29)/t12-,13+,15-,16-/m1/s1
InChIKeyJGZLEBYGLDFCOJ-OCVGTWLNSA-N
MW475.39 g/mol
LogP2.59
Rot. Bonds6

About 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide

2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide (PubChem CID 70830878) has the molecular formula C21H27BrN6O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
PubChem CID70830878
Molecular FormulaC21H27BrN6O2
Molecular Weight475.39 g/mol
Exact Mass474.14
IUPAC Name2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3cnccn3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C21H27BrN6O2/c1-12-15-6-13(21(15,2)3)7-16(12)27-17-10-26-28(20(30)19(17)22)11-18(29)25-9-14-8-23-4-5-24-14/h4-5,8,10,12-13,15-16,27H,6-7,9,11H2,1-3H3,(H,25,29)/t12-,13+,15-,16-/m1/s1
InChIKeyJGZLEBYGLDFCOJ-OCVGTWLNSA-N
XLogP2.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 70823331
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
CID 70823327
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-phenoxyacetamide
CID 89010454
4-bromo-2-(2-oxo-4-pyridin-4-ylbutyl)-5-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574203
4-bromo-2-[4-(5-methylpyrazin-2-yl)-2-oxobutyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574456
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 70823318
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 59574743
N-[2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]ethyl]pyridine-4-carboxamide
CID 59574443
4-bromo-2-(4-cyclohexyl-2-oxobutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91411266
2-[5-ethylsulfanyl-6-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 143799908

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide (CID 70830878) is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3cnccn3)c(=O)c1Br)C2(C)C.
What is the InChIKey of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide?
The InChIKey is JGZLEBYGLDFCOJ-OCVGTWLNSA-N. The full InChI is InChI=1S/C21H27BrN6O2/c1-12-15-6-13(21(15,2)3)7-16(12)27-17-10-26-28(20(30)19(17)22)11-18(29)25-9-14-8-23-4-5-24-14/h4-5,8,10,12-13,15-16,27H,6-7,9,11H2,1-3H3,(H,25,29)/t12-,13+,15-,16-/m1/s1.
What are the key properties of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide?
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide has a molecular weight of 475.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide is sourced from PubChem (CID 70830878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).