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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide

C27H33BrN6O3 — CID 70830937

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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nccc2NC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)cc1
InChIInChI=1S/C27H33BrN6O3/c1-16-20-11-18(27(20,2)3)12-21(16)31-22-13-30-34(26(36)25(22)28)15-24(35)32-23-9-10-29-33(23)14-17-5-7-19(37-4)8-6-17/h5-10,13,16,18,20-21,31H,11-12,14-15H2,1-4H3,(H,32,35)/t16-,18+,20-,21-/m1/s1
InChIKeyZQACZBUJIJTUJB-XRULBBBTSA-N
MW569.50 g/mol
LogP4.38
Rot. Bonds8

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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 70830937) has the molecular formula C27H33BrN6O3 and a molecular weight of 569.50 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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID70830937
Molecular FormulaC27H33BrN6O3
Molecular Weight569.50 g/mol
Exact Mass568.18
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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nccc2NC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)cc1
InChIInChI=1S/C27H33BrN6O3/c1-16-20-11-18(27(20,2)3)12-21(16)31-22-13-30-34(26(36)25(22)28)15-24(35)32-23-9-10-29-33(23)14-17-5-7-19(37-4)8-6-17/h5-10,13,16,18,20-21,31H,11-12,14-15H2,1-4H3,(H,32,35)/t16-,18+,20-,21-/m1/s1
InChIKeyZQACZBUJIJTUJB-XRULBBBTSA-N
XLogP4.38
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide with MolForge

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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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (CID 70830937) 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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is COc1ccc(Cn2nccc2NC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)cc1.
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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is ZQACZBUJIJTUJB-XRULBBBTSA-N. The full InChI is InChI=1S/C27H33BrN6O3/c1-16-20-11-18(27(20,2)3)12-21(16)31-22-13-30-34(26(36)25(22)28)15-24(35)32-23-9-10-29-33(23)14-17-5-7-19(37-4)8-6-17/h5-10,13,16,18,20-21,31H,11-12,14-15H2,1-4H3,(H,32,35)/t16-,18+,20-,21-/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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 569.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 70830937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).