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

C23H30BrN5O2 — CID 59574488

IUPAC2-[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
SMILESCc1cnccc1CNC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O
InChIInChI=1S/C23H30BrN5O2/c1-13-9-25-6-5-15(13)10-26-20(30)12-29-22(31)21(24)19(11-27-29)28-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,28H,7-8,10,12H2,1-4H3,(H,26,30)/t14-,16-,17+,18-/m1/s1
InChIKeyIINICOKWFVDXKJ-NRSFXHEJSA-N
MW488.43 g/mol
LogP3.51
Rot. Bonds6

About 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

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 (PubChem CID 59574488) has the molecular formula C23H30BrN5O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59574488
Molecular FormulaC23H30BrN5O2
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC Name2-[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
SMILESCc1cnccc1CNC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O
InChIInChI=1S/C23H30BrN5O2/c1-13-9-25-6-5-15(13)10-26-20(30)12-29-22(31)21(24)19(11-27-29)28-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,28H,7-8,10,12H2,1-4H3,(H,26,30)/t14-,16-,17+,18-/m1/s1
InChIKeyIINICOKWFVDXKJ-NRSFXHEJSA-N
XLogP3.51
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 70830774
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-(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
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
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
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
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
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
4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnccc1CNC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O.
What is the InChIKey of 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?
The InChIKey is IINICOKWFVDXKJ-NRSFXHEJSA-N. The full InChI is InChI=1S/C23H30BrN5O2/c1-13-9-25-6-5-15(13)10-26-20(30)12-29-22(31)21(24)19(11-27-29)28-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,28H,7-8,10,12H2,1-4H3,(H,26,30)/t14-,16-,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59574488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).