2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine

C25H22F2N6O2 — CID 25204400

IUPAC2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1
InChIInChI=1S/C25H22F2N6O2/c1-32(2)10-11-34-17-8-6-16(7-9-17)21-12-18(35-31-21)14-33-15-23-22(13-28-33)29-25(30-23)19-4-3-5-20(26)24(19)27/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyYJXFAZHKEOIPNM-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.37
Rot. Bonds8

About 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 25204400) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID25204400
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1
InChIInChI=1S/C25H22F2N6O2/c1-32(2)10-11-34-17-8-6-16(7-9-17)21-12-18(35-31-21)14-33-15-23-22(13-28-33)29-25(30-23)19-4-3-5-20(26)24(19)27/h3-9,12-13,15H,10-11,14H2,1-2H3
InChIKeyYJXFAZHKEOIPNM-UHFFFAOYSA-N
XLogP4.37
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine (CID 25204400) is 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cc1.
What is the InChIKey of 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YJXFAZHKEOIPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-32(2)10-11-34-17-8-6-16(7-9-17)21-12-18(35-31-21)14-33-15-23-22(13-28-33)29-25(30-23)19-4-3-5-20(26)24(19)27/h3-9,12-13,15H,10-11,14H2,1-2H3.
What are the key properties of 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 476.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 25204400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).