3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide

C27H17F4N5O3 — CID 59175611

IUPAC3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3n2)c1)c1cccc(F)c1
InChIInChI=1S/C27H17F4N5O3/c28-19-4-1-3-17(13-19)26(38)32-20-5-2-6-21(14-20)39-24-12-11-23-33-22(15-36(23)35-24)34-25(37)16-7-9-18(10-8-16)27(29,30)31/h1-15H,(H,32,38)(H,34,37)
InChIKeyNXHZYGFQXFWFAA-UHFFFAOYSA-N
MW535.46 g/mol
LogP6.18
Rot. Bonds6

About 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide

3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide (PubChem CID 59175611) has the molecular formula C27H17F4N5O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide
PubChem CID59175611
Molecular FormulaC27H17F4N5O3
Molecular Weight535.46 g/mol
Exact Mass535.13
IUPAC Name3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide
SMILESO=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3n2)c1)c1cccc(F)c1
InChIInChI=1S/C27H17F4N5O3/c28-19-4-1-3-17(13-19)26(38)32-20-5-2-6-21(14-20)39-24-12-11-23-33-22(15-36(23)35-24)34-25(37)16-7-9-18(10-8-16)27(29,30)31/h1-15H,(H,32,38)(H,34,37)
InChIKeyNXHZYGFQXFWFAA-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 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide (CID 59175611) is 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide is O=C(Nc1cccc(Oc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3n2)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide?
The InChIKey is NXHZYGFQXFWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O3/c28-19-4-1-3-17(13-19)26(38)32-20-5-2-6-21(14-20)39-24-12-11-23-33-22(15-36(23)35-24)34-25(37)16-7-9-18(10-8-16)27(29,30)31/h1-15H,(H,32,38)(H,34,37).
What are the key properties of 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide?
3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]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 3-fluoro-N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]benzamide is sourced from PubChem (CID 59175611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).