N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide

C27H17F4N5O3 — CID 59175570

IUPACN-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)cn3n2)c1)c1cccc(F)c1
InChIInChI=1S/C27H17F4N5O3/c28-19-7-2-5-17(13-19)25(37)32-20-8-3-9-21(14-20)39-24-11-10-23-33-22(15-36(23)35-24)34-26(38)16-4-1-6-18(12-16)27(29,30)31/h1-15H,(H,32,37)(H,34,38)
InChIKeyLKKJVKAFUYCEEJ-UHFFFAOYSA-N
MW535.46 g/mol
LogP6.18
Rot. Bonds6

About N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide

N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 59175570) has the molecular formula C27H17F4N5O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID59175570
Molecular FormulaC27H17F4N5O3
Molecular Weight535.46 g/mol
Exact Mass535.13
IUPAC NameN-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)cn3n2)c1)c1cccc(F)c1
InChIInChI=1S/C27H17F4N5O3/c28-19-7-2-5-17(13-19)25(37)32-20-8-3-9-21(14-20)39-24-11-10-23-33-22(15-36(23)35-24)34-26(38)16-4-1-6-18(12-16)27(29,30)31/h1-15H,(H,32,37)(H,34,38)
InChIKeyLKKJVKAFUYCEEJ-UHFFFAOYSA-N
XLogP6.18
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide (CID 59175570) is N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4cccc(C(F)(F)F)c4)cn3n2)c1)c1cccc(F)c1.
What is the InChIKey of N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LKKJVKAFUYCEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O3/c28-19-7-2-5-17(13-19)25(37)32-20-8-3-9-21(14-20)39-24-11-10-23-33-22(15-36(23)35-24)34-26(38)16-4-1-6-18(12-16)27(29,30)31/h1-15H,(H,32,37)(H,34,38).
What are the key properties of N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).