propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C29H26F5N5O4 — CID 123316689

IUPACpropan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OC(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O4/c1-4-12-41-17-8-9-18(19(13-17)29(32,33)34)21-14-24(43-37-21)26(28(40)42-16(2)3)38-15-35-27-23(38)10-11-39(36-27)22-7-5-6-20(30)25(22)31/h5-11,13-16,26,36H,4,12H2,1-3H3
InChIKeyXPRXIDRSKJBRHN-UHFFFAOYSA-N
MW603.55 g/mol
LogP6.98
Rot. Bonds9

About propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 123316689) has the molecular formula C29H26F5N5O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID123316689
Molecular FormulaC29H26F5N5O4
Molecular Weight603.55 g/mol
Exact Mass603.19
IUPAC Namepropan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OC(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F5N5O4/c1-4-12-41-17-8-9-18(19(13-17)29(32,33)34)21-14-24(43-37-21)26(28(40)42-16(2)3)38-15-35-27-23(38)10-11-39(36-27)22-7-5-6-20(30)25(22)31/h5-11,13-16,26,36H,4,12H2,1-3H3
InChIKeyXPRXIDRSKJBRHN-UHFFFAOYSA-N
XLogP6.98
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 123316689) is propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OC(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)on2)c(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is XPRXIDRSKJBRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O4/c1-4-12-41-17-8-9-18(19(13-17)29(32,33)34)21-14-24(43-37-21)26(28(40)42-16(2)3)38-15-35-27-23(38)10-11-39(36-27)22-7-5-6-20(30)25(22)31/h5-11,13-16,26,36H,4,12H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 603.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123316689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).