N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C27H25F4N5O2 — CID 118005508

About N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118005508) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 118005508
• Molecular Formula: C27H25F4N5O2
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H25F4N5O2/c1-15-11-16(5-8-20(15)26(38)34-19-6-7-19)23-14-33-25-22(32-10-9-27(29,30)31)13-21(35-36(23)25)24(37)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,24,32,37H,6-7,9-10H2,1H3,(H,34,38)
• InChIKey: URLBQXJTRZJXMK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118005508) is N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(O)c4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is URLBQXJTRZJXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-15-11-16(5-8-20(15)26(38)34-19-6-7-19)23-14-33-25-22(32-10-9-27(29,30)31)13-21(35-36(23)25)24(37)17-3-2-4-18(28)12-17/h2-5,8,11-14,19,24,32,37H,6-7,9-10H2,1H3,(H,34,38).

What are the key properties of N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 527.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-[(3-fluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118005508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).