N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C30H31F3N6O2 — CID 90029892

About N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 90029892) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 90029892
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc5c4CCN(C)C5)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C30H31F3N6O2/c1-18-14-19(6-9-22(18)29(40)36-21-7-8-21)25-16-35-28-24(34-12-11-30(31,32)33)15-27(37-39(25)28)41-26-5-3-4-20-17-38(2)13-10-23(20)26/h3-6,9,14-16,21,34H,7-8,10-13,17H2,1-2H3,(H,36,40)
• InChIKey: KFZUCMIZUJJGLR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 90029892) is N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc5c4CCN(C)C5)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

The InChIKey is KFZUCMIZUJJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-18-14-19(6-9-22(18)29(40)36-21-7-8-21)25-16-35-28-24(34-12-11-30(31,32)33)15-27(37-39(25)28)41-26-5-3-4-20-17-38(2)13-10-23(20)26/h3-6,9,14-16,21,34H,7-8,10-13,17H2,1-2H3,(H,36,40).

What are the key properties of N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?

N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 564.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-methyl-4-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 90029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).