2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

C19H22BrN5O2 — CID 70830950

IUPAC2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2CC3CCC2C3)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C19H22BrN5O2/c20-18-16(24-15-8-13-1-2-14(15)7-13)10-23-25(19(18)27)11-17(26)22-9-12-3-5-21-6-4-12/h3-6,10,13-15,24H,1-2,7-9,11H2,(H,22,26)
InChIKeyAJWBARSDGOENCP-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 70830950) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID70830950
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2CC3CCC2C3)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C19H22BrN5O2/c20-18-16(24-15-8-13-1-2-14(15)7-13)10-23-25(19(18)27)11-17(26)22-9-12-3-5-21-6-4-12/h3-6,10,13-15,24H,1-2,7-9,11H2,(H,22,26)
InChIKeyAJWBARSDGOENCP-UHFFFAOYSA-N
XLogP2.32
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 70830950) is 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cn1ncc(NC2CC3CCC2C3)c(Br)c1=O)NCc1ccncc1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is AJWBARSDGOENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c20-18-16(24-15-8-13-1-2-14(15)7-13)10-23-25(19(18)27)11-17(26)22-9-12-3-5-21-6-4-12/h3-6,10,13-15,24H,1-2,7-9,11H2,(H,22,26).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 432.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 70830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).