6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C45H45ClF3N11O4 — CID 176558315

About 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558315) has the molecular formula C45H45ClF3N11O4 and a molecular weight of 896.37 g/mol. Its IUPAC name is 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558315
• Molecular Formula: C45H45ClF3N11O4
• Molecular Weight: 896.37 g/mol
• Exact Mass: 895.33
• IUPAC Name: 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(CN5CC6(CCN(C7(c8ccc(Cl)c(N9CCC(=O)NC9=O)c8)COC7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)NC3C[C@@H]3F)cnc12
• InChI: InChI=1S/C45H45ClF3N11O4/c1-50-34-17-38(55-60-37(19-52-40(34)60)41(62)53-33-16-31(33)47)58-12-9-29-28(3-2-4-35(29)58)32-8-5-26(18-51-32)20-56-21-43(22-56)11-14-57(23-45(43,48)49)44(24-64-25-44)27-6-7-30(46)36(15-27)59-13-10-39(61)54-42(59)63/h2-8,15,17-19,31,33,50H,9-14,16,20-25H2,1H3,(H,53,62)(H,54,61,63)/t31-,33?/m0/s1
• InChIKey: MPGUYSDRKMUCEX-MOJIJOCKSA-N
• XLogP: 5.54
• TPSA: 152.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.37
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558315) is 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(CN5CC6(CCN(C7(c8ccc(Cl)c(N9CCC(=O)NC9=O)c8)COC7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)NC3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is MPGUYSDRKMUCEX-MOJIJOCKSA-N. The full InChI is InChI=1S/C45H45ClF3N11O4/c1-50-34-17-38(55-60-37(19-52-40(34)60)41(62)53-33-16-31(33)47)58-12-9-29-28(3-2-4-35(29)58)32-8-5-26(18-51-32)20-56-21-43(22-56)11-14-57(23-45(43,48)49)44(24-64-25-44)27-6-7-30(46)36(15-27)59-13-10-39(61)54-42(59)63/h2-8,15,17-19,31,33,50H,9-14,16,20-25H2,1H3,(H,53,62)(H,54,61,63)/t31-,33?/m0/s1.

What are the key properties of 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 896.37 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[7-[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]oxetan-3-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).