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

C23H30BrN5O2 — CID 59574456

IUPAC4-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
SMILESCc1cnc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)cn1
InChIInChI=1S/C23H30BrN5O2/c1-13-9-26-16(10-25-13)5-6-17(30)12-29-22(31)21(24)20(11-27-29)28-19-8-15-7-18(14(19)2)23(15,3)4/h9-11,14-15,18-19,28H,5-8,12H2,1-4H3/t14-,15-,18+,19-/m1/s1
InChIKeyKRFNAISROIWESK-VVWQDTPRSA-N
MW488.43 g/mol
LogP3.79
Rot. Bonds7

About 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

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 (PubChem CID 59574456) has the molecular formula C23H30BrN5O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID59574456
Molecular FormulaC23H30BrN5O2
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC Name4-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
SMILESCc1cnc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)cn1
InChIInChI=1S/C23H30BrN5O2/c1-13-9-26-16(10-25-13)5-6-17(30)12-29-22(31)21(24)20(11-27-29)28-19-8-15-7-18(14(19)2)23(15,3)4/h9-11,14-15,18-19,28H,5-8,12H2,1-4H3/t14-,15-,18+,19-/m1/s1
InChIKeyKRFNAISROIWESK-VVWQDTPRSA-N
XLogP3.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-cyclohexyl-2-oxobutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91411266
4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 90943587
4-bromo-2-(2-oxo-5-phenylpentyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574694
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-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 90989326
4-bromo-2-[4-(2-methoxyphenyl)-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91299471
4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574760
2-[4-(1,3-benzothiazol-2-yl)-2-oxobutyl]-4-bromo-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91057072
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
4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91445579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)cn1.
What is the InChIKey of 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?
The InChIKey is KRFNAISROIWESK-VVWQDTPRSA-N. The full InChI is InChI=1S/C23H30BrN5O2/c1-13-9-26-16(10-25-13)5-6-17(30)12-29-22(31)21(24)20(11-27-29)28-19-8-15-7-18(14(19)2)23(15,3)4/h9-11,14-15,18-19,28H,5-8,12H2,1-4H3/t14-,15-,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59574456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).