1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol

C19H13F6N5O — CID 122510847

IUPAC1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12)C(F)(F)F
InChIInChI=1S/C19H13F6N5O/c20-11-3-1-10(2-4-11)16-17(29(9-27-16)8-14(21)22)12-5-6-15-26-7-13(30(15)28-12)18(31)19(23,24)25/h1-7,9,14,18,31H,8H2
InChIKeyZSWBOAJXCVKKMP-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.26
Rot. Bonds5

About 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol

1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol (PubChem CID 122510847) has the molecular formula C19H13F6N5O and a molecular weight of 441.34 g/mol. Its IUPAC name is 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol
PubChem CID122510847
Molecular FormulaC19H13F6N5O
Molecular Weight441.34 g/mol
Exact Mass441.10
IUPAC Name1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12)C(F)(F)F
InChIInChI=1S/C19H13F6N5O/c20-11-3-1-10(2-4-11)16-17(29(9-27-16)8-14(21)22)12-5-6-15-26-7-13(30(15)28-12)18(31)19(23,24)25/h1-7,9,14,18,31H,8H2
InChIKeyZSWBOAJXCVKKMP-UHFFFAOYSA-N
XLogP4.26
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol (CID 122510847) is 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol is OC(c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12)C(F)(F)F.
What is the InChIKey of 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is ZSWBOAJXCVKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O/c20-11-3-1-10(2-4-11)16-17(29(9-27-16)8-14(21)22)12-5-6-15-26-7-13(30(15)28-12)18(31)19(23,24)25/h1-7,9,14,18,31H,8H2.
What are the key properties of 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol?
1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 441.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 122510847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).