4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

C29H23ClF3N7O — CID 25026888

IUPAC4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CN(C)C)n21
InChIInChI=1S/C29H23ClF3N7O/c1-17-21(10-13-23(35-17)29(31,32)33)15-39-28(41)26(20-6-4-18(14-34)5-7-20)25(19-8-11-22(30)12-9-19)27-37-36-24(40(27)39)16-38(2)3/h4-13H,15-16H2,1-3H3
InChIKeyIDCWOVMBIDTNBG-UHFFFAOYSA-N
MW578.00 g/mol
LogP5.58
Rot. Bonds6

About 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 25026888) has the molecular formula C29H23ClF3N7O and a molecular weight of 578.00 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
PubChem CID25026888
Molecular FormulaC29H23ClF3N7O
Molecular Weight578.00 g/mol
Exact Mass577.16
IUPAC Name4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CN(C)C)n21
InChIInChI=1S/C29H23ClF3N7O/c1-17-21(10-13-23(35-17)29(31,32)33)15-39-28(41)26(20-6-4-18(14-34)5-7-20)25(19-8-11-22(30)12-9-19)27-37-36-24(40(27)39)16-38(2)3/h4-13H,15-16H2,1-3H3
InChIKeyIDCWOVMBIDTNBG-UHFFFAOYSA-N
XLogP5.58
TPSA92.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.00
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The IUPAC name of 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 25026888) is 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nnc(CN(C)C)n21.
What is the InChIKey of 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
The InChIKey is IDCWOVMBIDTNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N7O/c1-17-21(10-13-23(35-17)29(31,32)33)15-39-28(41)26(20-6-4-18(14-34)5-7-20)25(19-8-11-22(30)12-9-19)27-37-36-24(40(27)39)16-38(2)3/h4-13H,15-16H2,1-3H3.
What are the key properties of 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?
4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile has a molecular weight of 578.00 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chlorophenyl)-3-[(dimethylamino)methyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is sourced from PubChem (CID 25026888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).