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

C45H45ClF3N11O4 — CID 176558047

About 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558047) has the molecular formula C45H45ClF3N11O4 and a molecular weight of 896.37 g/mol. Its IUPAC name is 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558047
• Molecular Formula: C45H45ClF3N11O4
• Molecular Weight: 896.37 g/mol
• Exact Mass: 895.33
• IUPAC Name: 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4cc(C)c(CN5CC6(CCN(C(=O)c7cc(C)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)NC3C[C@@H]3F)cnc12
• InChI: InChI=1S/C45H45ClF3N11O4/c1-24-14-31(28-5-4-6-34-29(28)7-10-58(34)37-17-33(50-3)40-52-19-36(60(40)55-37)41(62)53-32-16-30(32)47)51-18-27(24)20-56-21-44(22-56)9-12-57(23-45(44,48)49)42(63)26-13-25(2)39(46)35(15-26)59-11-8-38(61)54-43(59)64/h4-6,13-15,17-19,30,32,50H,7-12,16,20-23H2,1-3H3,(H,53,62)(H,54,61,64)/t30-,32?/m0/s1
• InChIKey: YQCLSWPAWSYNDF-TZYYSAMKSA-N
• XLogP: 6.07
• TPSA: 160.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.37
LogP ≤ 5	6.07
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-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558047) is 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4cc(C)c(CN5CC6(CCN(C(=O)c7cc(C)c(Cl)c(N8CCC(=O)NC8=O)c7)CC6(F)F)C5)cn4)cccc32)nn2c(C(=O)NC3C[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-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YQCLSWPAWSYNDF-TZYYSAMKSA-N. The full InChI is InChI=1S/C45H45ClF3N11O4/c1-24-14-31(28-5-4-6-34-29(28)7-10-58(34)37-17-33(50-3)40-52-19-36(60(40)55-37)41(62)53-32-16-30(32)47)51-18-27(24)20-56-21-44(22-56)9-12-57(23-45(44,48)49)42(63)26-13-25(2)39(46)35(15-26)59-11-8-38(61)54-43(59)64/h4-6,13-15,17-19,30,32,50H,7-12,16,20-23H2,1-3H3,(H,53,62)(H,54,61,64)/t30-,32?/m0/s1.

What are the key properties of 6-[4-[5-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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 6.07, 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-methylbenzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-4-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 176558047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).