N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide

C25H23F3N6O2 — CID 57386928

IUPACN-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
SMILESCNC(=O)C(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C25H23F3N6O2/c1-15(23(35)29-2)16-6-8-17(9-7-16)19-11-22-30-13-21(34(22)32-12-19)18-4-3-5-20(10-18)33-24(36)31-14-25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,35)(H2,31,33,36)
InChIKeyJUWBIGNBIYNIJW-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.60
Rot. Bonds6

About N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide

N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide (PubChem CID 57386928) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
PubChem CID57386928
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide
SMILESCNC(=O)C(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1
InChIInChI=1S/C25H23F3N6O2/c1-15(23(35)29-2)16-6-8-17(9-7-16)19-11-22-30-13-21(34(22)32-12-19)18-4-3-5-20(10-18)33-24(36)31-14-25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,35)(H2,31,33,36)
InChIKeyJUWBIGNBIYNIJW-UHFFFAOYSA-N
XLogP4.60
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The IUPAC name of N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide (CID 57386928) is N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide.
What is the SMILES notation for N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The canonical SMILES for N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide is CNC(=O)C(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc1.
What is the InChIKey of N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
The InChIKey is JUWBIGNBIYNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-15(23(35)29-2)16-6-8-17(9-7-16)19-11-22-30-13-21(34(22)32-12-19)18-4-3-5-20(10-18)33-24(36)31-14-25(26,27)28/h3-13,15H,14H2,1-2H3,(H,29,35)(H2,31,33,36).
What are the key properties of N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide?
N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide has a molecular weight of 496.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]phenyl]propanamide is sourced from PubChem (CID 57386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).