1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C22H21F7N8O2 — CID 137377762

IUPAC1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(N3CC(F)(F)C3)c2)nnc1-c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C22H21F7N8O2/c1-10-3-13(34-35-18(10)17-11(2)33-36-19(17)22(27,28)29)6-30-20(38)31-12-4-15(37-8-21(25,26)9-37)32-16(5-12)39-7-14(23)24/h3-5,14H,6-9H2,1-2H3,(H,33,36)(H2,30,31,32,38)
InChIKeyZVJAMNLOWSQNGX-UHFFFAOYSA-N
MW562.45 g/mol
LogP4.32
Rot. Bonds8

About 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377762) has the molecular formula C22H21F7N8O2 and a molecular weight of 562.45 g/mol. Its IUPAC name is 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377762
Molecular FormulaC22H21F7N8O2
Molecular Weight562.45 g/mol
Exact Mass562.17
IUPAC Name1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(N3CC(F)(F)C3)c2)nnc1-c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C22H21F7N8O2/c1-10-3-13(34-35-18(10)17-11(2)33-36-19(17)22(27,28)29)6-30-20(38)31-12-4-15(37-8-21(25,26)9-37)32-16(5-12)39-7-14(23)24/h3-5,14H,6-9H2,1-2H3,(H,33,36)(H2,30,31,32,38)
InChIKeyZVJAMNLOWSQNGX-UHFFFAOYSA-N
XLogP4.32
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]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-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377762) is 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(N3CC(F)(F)C3)c2)nnc1-c1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is ZVJAMNLOWSQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N8O2/c1-10-3-13(34-35-18(10)17-11(2)33-36-19(17)22(27,28)29)6-30-20(38)31-12-4-15(37-8-21(25,26)9-37)32-16(5-12)39-7-14(23)24/h3-5,14H,6-9H2,1-2H3,(H,33,36)(H2,30,31,32,38).
What are the key properties of 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 562.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoroazetidin-1-yl)-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).