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

C43H40ClF4N11O4 — CID 176559176

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

6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559176) has the molecular formula C43H40ClF4N11O4 and a molecular weight of 886.31 g/mol. Its IUPAC name is 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559176
• Molecular Formula: C43H40ClF4N11O4
• Molecular Weight: 886.31 g/mol
• Exact Mass: 885.29
• IUPAC Name: 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(CN5CC6(CCN(C(=O)c7cc(F)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C43H40ClF4N11O4/c1-49-31-16-35(54-59-34(18-51-38(31)59)39(61)52-30-15-27(30)45)57-10-7-26-25(3-2-4-32(26)57)29-6-5-23(17-50-29)19-55-20-42(21-55)9-12-56(22-43(42,47)48)40(62)24-13-28(46)37(44)33(14-24)58-11-8-36(60)53-41(58)63/h2-6,13-14,16-18,27,30,49H,7-12,15,19-22H2,1H3,(H,52,61)(H,53,60,63)/t27-,30+/m0/s1
• InChIKey: UDTRPGDCLFZUPJ-BHBYDHKZSA-N
• XLogP: 5.59
• TPSA: 160.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.31
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559176) is 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(CN5CC6(CCN(C(=O)c7cc(F)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is UDTRPGDCLFZUPJ-BHBYDHKZSA-N. The full InChI is InChI=1S/C43H40ClF4N11O4/c1-49-31-16-35(54-59-34(18-51-38(31)59)39(61)52-30-15-27(30)45)57-10-7-26-25(3-2-4-32(26)57)29-6-5-23(17-50-29)19-55-20-42(21-55)9-12-56(22-43(42,47)48)40(62)24-13-28(46)37(44)33(14-24)58-11-8-36(60)53-41(58)63/h2-6,13-14,16-18,27,30,49H,7-12,15,19-22H2,1H3,(H,52,61)(H,53,60,63)/t27-,30+/m0/s1.

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

6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 886.31 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorobenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).