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

C22H28BrN5O2 — CID 59574443

IUPACN-[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
SMILESC[C@H]1[C@H](Nc2cnn(CCNC(=O)c3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C22H28BrN5O2/c1-13-16-10-15(22(16,2)3)11-17(13)27-18-12-26-28(21(30)19(18)23)9-8-25-20(29)14-4-6-24-7-5-14/h4-7,12-13,15-17,27H,8-11H2,1-3H3,(H,25,29)/t13-,15-,16+,17-/m1/s1
InChIKeyFDMFQXCSBUGJGW-MXASKKJJSA-N
MW474.40 g/mol
LogP3.31
Rot. Bonds6

About 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

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 (PubChem CID 59574443) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59574443
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC NameN-[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
SMILESC[C@H]1[C@H](Nc2cnn(CCNC(=O)c3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C22H28BrN5O2/c1-13-16-10-15(22(16,2)3)11-17(13)27-18-12-26-28(21(30)19(18)23)9-8-25-20(29)14-4-6-24-7-5-14/h4-7,12-13,15-17,27H,8-11H2,1-3H3,(H,25,29)/t13-,15-,16+,17-/m1/s1
InChIKeyFDMFQXCSBUGJGW-MXASKKJJSA-N
XLogP3.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[(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-[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-(pyrazin-2-ylmethyl)acetamide
CID 70830878
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-[(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
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-[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-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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](Nc2cnn(CCNC(=O)c3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 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?
The InChIKey is FDMFQXCSBUGJGW-MXASKKJJSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-13-16-10-15(22(16,2)3)11-17(13)27-18-12-26-28(21(30)19(18)23)9-8-25-20(29)14-4-6-24-7-5-14/h4-7,12-13,15-17,27H,8-11H2,1-3H3,(H,25,29)/t13-,15-,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59574443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).