tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C37H40F5N9O3 — CID 176559615

About tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 176559615) has the molecular formula C37H40F5N9O3 and a molecular weight of 753.78 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 176559615
• Molecular Formula: C37H40F5N9O3
• Molecular Weight: 753.78 g/mol
• Exact Mass: 753.32
• IUPAC Name: tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CNc1cc(N2CCc3c(-c4ncc(CN5CC6(CCN(C(=O)OC(C)(C)C)CC6(F)F)C5)cc4F)cc(F)cc32)nn2c(C(=O)NC3CC3F)cnc12
• InChI: InChI=1S/C37H40F5N9O3/c1-35(2,3)54-34(53)49-8-6-36(37(41,42)19-49)17-48(18-36)16-20-9-25(40)31(44-14-20)23-10-21(38)11-28-22(23)5-7-50(28)30-13-27(43-4)32-45-15-29(51(32)47-30)33(52)46-26-12-24(26)39/h9-11,13-15,24,26,43H,5-8,12,16-19H2,1-4H3,(H,46,52)
• InChIKey: YHEKFMVUYWQFNK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 120.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.78
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 176559615) is tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CNc1cc(N2CCc3c(-c4ncc(CN5CC6(CCN(C(=O)OC(C)(C)C)CC6(F)F)C5)cc4F)cc(F)cc32)nn2c(C(=O)NC3CC3F)cnc12.

What is the InChIKey of tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is YHEKFMVUYWQFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F5N9O3/c1-35(2,3)54-34(53)49-8-6-36(37(41,42)19-49)17-48(18-36)16-20-9-25(40)31(44-14-20)23-10-21(38)11-28-22(23)5-7-50(28)30-13-27(43-4)32-45-15-29(51(32)47-30)33(52)46-26-12-24(26)39/h9-11,13-15,24,26,43H,5-8,12,16-19H2,1-4H3,(H,46,52).

What are the key properties of tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 753.78 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,5-difluoro-2-[[5-fluoro-6-[6-fluoro-1-[3-[(2-fluorocyclopropyl)carbamoyl]-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]-3-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176559615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).