benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate

C31H27F3N6O4 — CID 68673272

IUPACbenzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1(COc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)COC1
InChIInChI=1S/C31H27F3N6O4/c1-39(29(41)43-16-20-5-3-2-4-6-20)30(17-42-18-30)19-44-23-9-7-21(8-10-23)25-11-12-27-36-15-26(40(27)38-25)22-13-24(31(32,33)34)28(35)37-14-22/h2-15H,16-19H2,1H3,(H2,35,37)
InChIKeyMLDOULCHGFCRPD-UHFFFAOYSA-N
MW604.59 g/mol
LogP5.48
Rot. Bonds8

About benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate

benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate (PubChem CID 68673272) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate
PubChem CID68673272
Molecular FormulaC31H27F3N6O4
Molecular Weight604.59 g/mol
Exact Mass604.20
IUPAC Namebenzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1(COc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)COC1
InChIInChI=1S/C31H27F3N6O4/c1-39(29(41)43-16-20-5-3-2-4-6-20)30(17-42-18-30)19-44-23-9-7-21(8-10-23)25-11-12-27-36-15-26(40(27)38-25)22-13-24(31(32,33)34)28(35)37-14-22/h2-15H,16-19H2,1H3,(H2,35,37)
InChIKeyMLDOULCHGFCRPD-UHFFFAOYSA-N
XLogP5.48
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate (CID 68673272) is benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1(COc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)COC1.
What is the InChIKey of benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate?
The InChIKey is MLDOULCHGFCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c1-39(29(41)43-16-20-5-3-2-4-6-20)30(17-42-18-30)19-44-23-9-7-21(8-10-23)25-11-12-27-36-15-26(40(27)38-25)22-13-24(31(32,33)34)28(35)37-14-22/h2-15H,16-19H2,1H3,(H2,35,37).
What are the key properties of benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate?
benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate has a molecular weight of 604.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]methyl]oxetan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 68673272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).