4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid

C21H24BrN3O3 — CID 59574406

IUPAC4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
SMILESC[C@H]1[C@H](Nc2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H24BrN3O3/c1-11-15-8-13(21(15,2)3)9-16(11)24-17-10-23-25(19(26)18(17)22)14-6-4-12(5-7-14)20(27)28/h4-7,10-11,13,15-16,24H,8-9H2,1-3H3,(H,27,28)/t11-,13-,15+,16-/m1/s1
InChIKeyXSAZAKWGDOZQSU-XABYNWHXSA-N
MW446.35 g/mol
LogP4.18
Rot. Bonds4

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

4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid (PubChem CID 59574406) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
PubChem CID59574406
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
SMILESC[C@H]1[C@H](Nc2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H24BrN3O3/c1-11-15-8-13(21(15,2)3)9-16(11)24-17-10-23-25(19(26)18(17)22)14-6-4-12(5-7-14)20(27)28/h4-7,10-11,13,15-16,24H,8-9H2,1-3H3,(H,27,28)/t11-,13-,15+,16-/m1/s1
InChIKeyXSAZAKWGDOZQSU-XABYNWHXSA-N
XLogP4.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574768
4-bromo-2-[3-(pyrrolidine-1-carbonyl)phenyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574197
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-(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
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
ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate
CID 59574464
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-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574672
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-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 89002587
ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
CID 89002600
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 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid?
The IUPAC name of 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid (CID 59574406) is 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid?
The canonical SMILES for 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid is C[C@H]1[C@H](Nc2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid?
The InChIKey is XSAZAKWGDOZQSU-XABYNWHXSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-11-15-8-13(21(15,2)3)9-16(11)24-17-10-23-25(19(26)18(17)22)14-6-4-12(5-7-14)20(27)28/h4-7,10-11,13,15-16,24H,8-9H2,1-3H3,(H,27,28)/t11-,13-,15+,16-/m1/s1.
What are the key properties of 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid?
4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid has a molecular weight of 446.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid is sourced from PubChem (CID 59574406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).