1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea

C23H24F3N7O — CID 122510845

IUPAC1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C23H24F3N7O/c1-23(2,3)30-22(34)28-11-16-10-27-19-9-8-17(31-33(16)19)21-20(14-4-6-15(24)7-5-14)29-13-32(21)12-18(25)26/h4-10,13,18H,11-12H2,1-3H3,(H2,28,30,34)
InChIKeyGUNDQCGSBHUTRO-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.26
Rot. Bonds6

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

1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea (PubChem CID 122510845) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea
PubChem CID122510845
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C23H24F3N7O/c1-23(2,3)30-22(34)28-11-16-10-27-19-9-8-17(31-33(16)19)21-20(14-4-6-15(24)7-5-14)29-13-32(21)12-18(25)26/h4-10,13,18H,11-12H2,1-3H3,(H2,28,30,34)
InChIKeyGUNDQCGSBHUTRO-UHFFFAOYSA-N
XLogP4.26
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea (CID 122510845) is 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea is CC(C)(C)NC(=O)NCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12.
What is the InChIKey of 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea?
The InChIKey is GUNDQCGSBHUTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-23(2,3)30-22(34)28-11-16-10-27-19-9-8-17(31-33(16)19)21-20(14-4-6-15(24)7-5-14)29-13-32(21)12-18(25)26/h4-10,13,18H,11-12H2,1-3H3,(H2,28,30,34).
What are the key properties of 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea?
1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea has a molecular weight of 471.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 122510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).