[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol

C25H23F3N4O3 — CID 66692299

IUPAC[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol
SMILESOCc1cccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C5OCCO5)cc4)n3n2)c1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)8-9-29-21-13-20(19-3-1-2-16(12-19)15-33)31-32-22(14-30-23(21)32)17-4-6-18(7-5-17)24-34-10-11-35-24/h1-7,12-14,24,29,33H,8-11,15H2
InChIKeyAEOJDQJSNRBDKQ-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.97
Rot. Bonds7

About [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol

[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol (PubChem CID 66692299) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol
PubChem CID66692299
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol
SMILESOCc1cccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C5OCCO5)cc4)n3n2)c1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)8-9-29-21-13-20(19-3-1-2-16(12-19)15-33)31-32-22(14-30-23(21)32)17-4-6-18(7-5-17)24-34-10-11-35-24/h1-7,12-14,24,29,33H,8-11,15H2
InChIKeyAEOJDQJSNRBDKQ-UHFFFAOYSA-N
XLogP4.97
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol?
The IUPAC name of [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol (CID 66692299) is [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol.
What is the SMILES notation for [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol?
The canonical SMILES for [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol is OCc1cccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C5OCCO5)cc4)n3n2)c1.
What is the InChIKey of [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol?
The InChIKey is AEOJDQJSNRBDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)8-9-29-21-13-20(19-3-1-2-16(12-19)15-33)31-32-22(14-30-23(21)32)17-4-6-18(7-5-17)24-34-10-11-35-24/h1-7,12-14,24,29,33H,8-11,15H2.
What are the key properties of [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol?
[3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol has a molecular weight of 484.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(1,3-dioxolan-2-yl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanol is sourced from PubChem (CID 66692299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).