1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea

C16H16F3N7O3S — CID 142465416

IUPAC1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C16H16F3N7O3S/c1-25(2)15(27)22-11-6-5-9(30(4,28)29)12(21-11)14-20-8-7-10(16(17,18)19)23-24-13(8)26(14)3/h5-7H,1-4H3,(H,21,22,27)
InChIKeyPNCRLICRBZYRBP-UHFFFAOYSA-N
MW443.41 g/mol
LogP1.94
Rot. Bonds3

About 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea

1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea (PubChem CID 142465416) has the molecular formula C16H16F3N7O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea
PubChem CID142465416
Molecular FormulaC16H16F3N7O3S
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C16H16F3N7O3S/c1-25(2)15(27)22-11-6-5-9(30(4,28)29)12(21-11)14-20-8-7-10(16(17,18)19)23-24-13(8)26(14)3/h5-7H,1-4H3,(H,21,22,27)
InChIKeyPNCRLICRBZYRBP-UHFFFAOYSA-N
XLogP1.94
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?
The IUPAC name of 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea (CID 142465416) is 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea is CN(C)C(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)F)nnc3n2C)n1.
What is the InChIKey of 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?
The InChIKey is PNCRLICRBZYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O3S/c1-25(2)15(27)22-11-6-5-9(30(4,28)29)12(21-11)14-20-8-7-10(16(17,18)19)23-24-13(8)26(14)3/h5-7H,1-4H3,(H,21,22,27).
What are the key properties of 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea?
1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea has a molecular weight of 443.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[5-methylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]urea is sourced from PubChem (CID 142465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).