N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide

C26H22F3N5O4 — CID 57386061

IUPACN-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3N5O4/c27-26(28,29)18-4-1-3-17(13-18)25(36)30-19-5-2-6-20(14-19)38-23-8-7-22-31-21(15-34(22)33-23)32-24(35)16-9-11-37-12-10-16/h1-8,13-16H,9-12H2,(H,30,36)(H,32,35)
InChIKeyWFIZKEJDQNESRZ-UHFFFAOYSA-N
MW525.49 g/mol
LogP5.16
Rot. Bonds6

About N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide

N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide (PubChem CID 57386061) has the molecular formula C26H22F3N5O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide
PubChem CID57386061
Molecular FormulaC26H22F3N5O4
Molecular Weight525.49 g/mol
Exact Mass525.16
IUPAC NameN-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3N5O4/c27-26(28,29)18-4-1-3-17(13-18)25(36)30-19-5-2-6-20(14-19)38-23-8-7-22-31-21(15-34(22)33-23)32-24(35)16-9-11-37-12-10-16/h1-8,13-16H,9-12H2,(H,30,36)(H,32,35)
InChIKeyWFIZKEJDQNESRZ-UHFFFAOYSA-N
XLogP5.16
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide (CID 57386061) is N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide is O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide?
The InChIKey is WFIZKEJDQNESRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4/c27-26(28,29)18-4-1-3-17(13-18)25(36)30-19-5-2-6-20(14-19)38-23-8-7-22-31-21(15-34(22)33-23)32-24(35)16-9-11-37-12-10-16/h1-8,13-16H,9-12H2,(H,30,36)(H,32,35).
What are the key properties of N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide?
N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 57386061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).