N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C29H25F4N5O2S2 — CID 123590423

About N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 123590423) has the molecular formula C29H25F4N5O2S2 and a molecular weight of 615.68 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 123590423
• Molecular Formula: C29H25F4N5O2S2
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.14
• IUPAC Name: N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C45SCC(Oc6c(F)cccc64)S5)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C29H25F4N5O2S2/c1-15-11-16(5-8-18(15)27(39)36-17-6-7-17)22-13-35-26-21(34-10-9-28(31,32)33)12-23(37-38(22)26)29-19-3-2-4-20(30)25(19)40-24(42-29)14-41-29/h2-5,8,11-13,17,24,34H,6-7,9-10,14H2,1H3,(H,36,39)
• InChIKey: AZAOSIABAZHHTJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 123590423) is N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C45SCC(Oc6c(F)cccc64)S5)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is AZAOSIABAZHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O2S2/c1-15-11-16(5-8-18(15)27(39)36-17-6-7-17)22-13-35-26-21(34-10-9-28(31,32)33)12-23(37-38(22)26)29-19-3-2-4-20(30)25(19)40-24(42-29)14-41-29/h2-5,8,11-13,17,24,34H,6-7,9-10,14H2,1H3,(H,36,39).

What are the key properties of N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 615.68 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-(6-fluoro-8-oxa-11,12-dithiatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-1-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 123590423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).