N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C27H26F3N5O2 — CID 66691180

IUPACN-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C27H26F3N5O2/c1-16-5-3-4-6-23(16)37-24-14-21(31-12-11-27(28,29)30)25-32-15-22(35(25)34-24)18-7-10-20(17(2)13-18)26(36)33-19-8-9-19/h3-7,10,13-15,19,31H,8-9,11-12H2,1-2H3,(H,33,36)
InChIKeyIPPXHWMLSOMYBA-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.06
Rot. Bonds8

About N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 66691180) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID66691180
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC NameN-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C27H26F3N5O2/c1-16-5-3-4-6-23(16)37-24-14-21(31-12-11-27(28,29)30)25-32-15-22(35(25)34-24)18-7-10-20(17(2)13-18)26(36)33-19-8-9-19/h3-7,10,13-15,19,31H,8-9,11-12H2,1-2H3,(H,33,36)
InChIKeyIPPXHWMLSOMYBA-UHFFFAOYSA-N
XLogP6.06
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 66691180) is N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1ccccc1Oc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is IPPXHWMLSOMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-16-5-3-4-6-23(16)37-24-14-21(31-12-11-27(28,29)30)25-32-15-22(35(25)34-24)18-7-10-20(17(2)13-18)26(36)33-19-8-9-19/h3-7,10,13-15,19,31H,8-9,11-12H2,1-2H3,(H,33,36).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 509.53 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-(2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 66691180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).