N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C25H23F3N4O2 — CID 67983116

IUPACN-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2cn3nc(-c4cccc(CO)c4)ccc3n2)ccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2/c1-24(2,3)23(34)30-20-12-17(7-8-18(20)25(26,27)28)21-13-32-22(29-21)10-9-19(31-32)16-6-4-5-15(11-16)14-33/h4-13,33H,14H2,1-3H3,(H,30,34)
InChIKeyQVXLTZRUUBDQGE-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.56
Rot. Bonds4

About N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 67983116) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID67983116
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC NameN-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(-c2cn3nc(-c4cccc(CO)c4)ccc3n2)ccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2/c1-24(2,3)23(34)30-20-12-17(7-8-18(20)25(26,27)28)21-13-32-22(29-21)10-9-19(31-32)16-6-4-5-15(11-16)14-33/h4-13,33H,14H2,1-3H3,(H,30,34)
InChIKeyQVXLTZRUUBDQGE-UHFFFAOYSA-N
XLogP5.56
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 67983116) is N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc(-c2cn3nc(-c4cccc(CO)c4)ccc3n2)ccc1C(F)(F)F.
What is the InChIKey of N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is QVXLTZRUUBDQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-24(2,3)23(34)30-20-12-17(7-8-18(20)25(26,27)28)21-13-32-22(29-21)10-9-19(31-32)16-6-4-5-15(11-16)14-33/h4-13,33H,14H2,1-3H3,(H,30,34).
What are the key properties of N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 468.48 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[3-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 67983116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).