N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide

C23H22N6O — CID 7532593

IUPACN-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)C1CCCCC1
InChIInChI=1S/C23H22N6O/c30-23(17-6-2-1-3-7-17)25-18-11-9-16(10-12-18)19-13-14-21-26-27-22(29(21)28-19)20-8-4-5-15-24-20/h4-5,8-15,17H,1-3,6-7H2,(H,25,30)
InChIKeyYLMQLNUFBQDRLA-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.37
Rot. Bonds4

About N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide

N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide (PubChem CID 7532593) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide
PubChem CID7532593
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC NameN-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)C1CCCCC1
InChIInChI=1S/C23H22N6O/c30-23(17-6-2-1-3-7-17)25-18-11-9-16(10-12-18)19-13-14-21-26-27-22(29(21)28-19)20-8-4-5-15-24-20/h4-5,8-15,17H,1-3,6-7H2,(H,25,30)
InChIKeyYLMQLNUFBQDRLA-UHFFFAOYSA-N
XLogP4.37
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide (CID 7532593) is N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1)C1CCCCC1.
What is the InChIKey of N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide?
The InChIKey is YLMQLNUFBQDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c30-23(17-6-2-1-3-7-17)25-18-11-9-16(10-12-18)19-13-14-21-26-27-22(29(21)28-19)20-8-4-5-15-24-20/h4-5,8-15,17H,1-3,6-7H2,(H,25,30).
What are the key properties of N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide?
N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 7532593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).