2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

C21H28BrN5O2 — CID 70830888

IUPAC2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCC1CC(Nc2cnn(CC(=O)NCc3ccncc3)c(=O)c2Br)CC(C)(C)C1
InChIInChI=1S/C21H28BrN5O2/c1-14-8-16(10-21(2,3)9-14)26-17-12-25-27(20(29)19(17)22)13-18(28)24-11-15-4-6-23-7-5-15/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,24,28)
InChIKeyFTELGWYTFZOFPA-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.34
Rot. Bonds6

About 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 70830888) has the molecular formula C21H28BrN5O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID70830888
Molecular FormulaC21H28BrN5O2
Molecular Weight462.39 g/mol
Exact Mass461.14
IUPAC Name2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCC1CC(Nc2cnn(CC(=O)NCc3ccncc3)c(=O)c2Br)CC(C)(C)C1
InChIInChI=1S/C21H28BrN5O2/c1-14-8-16(10-21(2,3)9-14)26-17-12-25-27(20(29)19(17)22)13-18(28)24-11-15-4-6-23-7-5-15/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,24,28)
InChIKeyFTELGWYTFZOFPA-UHFFFAOYSA-N
XLogP3.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 70830888) is 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is CC1CC(Nc2cnn(CC(=O)NCc3ccncc3)c(=O)c2Br)CC(C)(C)C1.
What is the InChIKey of 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is FTELGWYTFZOFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O2/c1-14-8-16(10-21(2,3)9-14)26-17-12-25-27(20(29)19(17)22)13-18(28)24-11-15-4-6-23-7-5-15/h4-7,12,14,16,26H,8-11,13H2,1-3H3,(H,24,28).
What are the key properties of 2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 462.39 g/mol, XLogP of 3.34, 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-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 70830888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).