N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide

C22H21N7O2 — CID 122280266

IUPACN-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)C(C)n4nc5c(cc4=O)CCC5)cc3)nn12
InChIInChI=1S/C22H21N7O2/c1-13(28-21(30)12-16-4-3-5-18(16)26-28)22(31)23-17-8-6-15(7-9-17)19-10-11-20-25-24-14(2)29(20)27-19/h6-13H,3-5H2,1-2H3,(H,23,31)
InChIKeyICYIMLWDMXDDNJ-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.34
Rot. Bonds4

About N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide

N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide (PubChem CID 122280266) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
PubChem CID122280266
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC NameN-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)C(C)n4nc5c(cc4=O)CCC5)cc3)nn12
InChIInChI=1S/C22H21N7O2/c1-13(28-21(30)12-16-4-3-5-18(16)26-28)22(31)23-17-8-6-15(7-9-17)19-10-11-20-25-24-14(2)29(20)27-19/h6-13H,3-5H2,1-2H3,(H,23,31)
InChIKeyICYIMLWDMXDDNJ-UHFFFAOYSA-N
XLogP2.34
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide (CID 122280266) is N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide.
What is the SMILES notation for N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide is Cc1nnc2ccc(-c3ccc(NC(=O)C(C)n4nc5c(cc4=O)CCC5)cc3)nn12.
What is the InChIKey of N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
The InChIKey is ICYIMLWDMXDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-13(28-21(30)12-16-4-3-5-18(16)26-28)22(31)23-17-8-6-15(7-9-17)19-10-11-20-25-24-14(2)29(20)27-19/h6-13H,3-5H2,1-2H3,(H,23,31).
What are the key properties of N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide?
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide has a molecular weight of 415.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide is sourced from PubChem (CID 122280266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).