N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide

C27H23F3N6O3S — CID 59716696

IUPACN-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1
InChIInChI=1S/C27H23F3N6O3S/c1-17-6-9-20(10-7-17)22-15-32-36-25(24(22)21-5-3-4-18(12-21)14-33-40(2,38)39)34-35(26(36)37)16-19-8-11-23(31-13-19)27(28,29)30/h3-13,15,33H,14,16H2,1-2H3
InChIKeyFIWQAUDFKPVKIO-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.04
Rot. Bonds7

About N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide

N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59716696) has the molecular formula C27H23F3N6O3S and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide
PubChem CID59716696
Molecular FormulaC27H23F3N6O3S
Molecular Weight568.58 g/mol
Exact Mass568.15
IUPAC NameN-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1
InChIInChI=1S/C27H23F3N6O3S/c1-17-6-9-20(10-7-17)22-15-32-36-25(24(22)21-5-3-4-18(12-21)14-33-40(2,38)39)34-35(26(36)37)16-19-8-11-23(31-13-19)27(28,29)30/h3-13,15,33H,14,16H2,1-2H3
InChIKeyFIWQAUDFKPVKIO-UHFFFAOYSA-N
XLogP4.04
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716657
8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099076
7-(4-chlorophenyl)-8-pyrimidin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099511
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
8-pyridin-4-yl-7-(4-pyridin-4-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716795
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
N-[4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]phenyl]sulfonylacetamide
CID 59716845
7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 15953706
7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716730

Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide (CID 59716696) is N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide is Cc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is FIWQAUDFKPVKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3S/c1-17-6-9-20(10-7-17)22-15-32-36-25(24(22)21-5-3-4-18(12-21)14-33-40(2,38)39)34-35(26(36)37)16-19-8-11-23(31-13-19)27(28,29)30/h3-13,15,33H,14,16H2,1-2H3.
What are the key properties of N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 568.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59716696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).