N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea

C24H23F3N8O3 — CID 57385129

IUPAC1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CC(C1)O)N2C=C(C=N2)C3=CC4=NC=C(N4N=C3)C5=CC(=CC=C5)NC(=O)NCC(F)(F)F
InChIInChI=1S/C24H23F3N8O3/c1-14(22(37)33-11-19(36)12-33)34-10-17(8-30-34)16-6-21-28-9-20(35(21)31-7-16)15-3-2-4-18(5-15)32-23(38)29-13-24(25,26)27/h2-10,14,19,36H,11-13H2,1H3,(H2,29,32,38)
InChIKeyXMVWWTUDUPZADA-UHFFFAOYSA-N
MW528.50 g/mol
LogP1.20
Rot. Bonds6

About N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea

N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea (PubChem CID 57385129) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound NameN-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
PubChem CID57385129
Molecular FormulaC24H23F3N8O3
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CC(C1)O)N2C=C(C=N2)C3=CC4=NC=C(N4N=C3)C5=CC(=CC=C5)NC(=O)NCC(F)(F)F
InChIInChI=1S/C24H23F3N8O3/c1-14(22(37)33-11-19(36)12-33)34-10-17(8-30-34)16-6-21-28-9-20(35(21)31-7-16)15-3-2-4-18(5-15)32-23(38)29-13-24(25,26)27/h2-10,14,19,36H,11-13H2,1H3,(H2,29,32,38)
InChIKeyXMVWWTUDUPZADA-UHFFFAOYSA-N
XLogP1.20
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity860

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea?
The IUPAC name of N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea (CID 57385129) is 1-[3-[7-[1-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CC(C1)O)N2C=C(C=N2)C3=CC4=NC=C(N4N=C3)C5=CC(=CC=C5)NC(=O)NCC(F)(F)F.
What is the InChIKey of N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea?
The InChIKey is XMVWWTUDUPZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O3/c1-14(22(37)33-11-19(36)12-33)34-10-17(8-30-34)16-6-21-28-9-20(35(21)31-7-16)15-3-2-4-18(5-15)32-23(38)29-13-24(25,26)27/h2-10,14,19,36H,11-13H2,1H3,(H2,29,32,38).
What are the key properties of N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea?
N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea has a molecular weight of 528.50 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-{1-[2-(3-Hydroxyazetidin-1-yl)-1-methyl-2-oxoethyl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).