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

C44H44ClFN10O4 — CID 176558544

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

6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558544) has the molecular formula C44H44ClFN10O4 and a molecular weight of 831.35 g/mol. Its IUPAC name is 6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558544
• Molecular Formula: C44H44ClFN10O4
• Molecular Weight: 831.35 g/mol
• Exact Mass: 830.32
• IUPAC Name: 6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)cc4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C44H44ClFN10O4/c1-47-34-21-38(51-56-37(22-48-40(34)56)41(58)49-33-20-32(33)46)54-15-11-30-29(3-2-4-35(30)54)27-7-5-26(6-8-27)23-52-24-44(25-52)13-17-53(18-14-44)42(59)28-9-10-31(45)36(19-28)55-16-12-39(57)50-43(55)60/h2-10,19,21-22,32-33,47H,11-18,20,23-25H2,1H3,(H,49,58)(H,50,57,60)/t32-,33+/m0/s1
• InChIKey: ANZROWOHBPBTPM-JHOUSYSJSA-N
• XLogP: 5.81
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.35
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558544) is 6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-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)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)cc4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

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

The InChIKey is ANZROWOHBPBTPM-JHOUSYSJSA-N. The full InChI is InChI=1S/C44H44ClFN10O4/c1-47-34-21-38(51-56-37(22-48-40(34)56)41(58)49-33-20-32(33)46)54-15-11-30-29(3-2-4-35(30)54)27-7-5-26(6-8-27)23-52-24-44(25-52)13-17-53(18-14-44)42(59)28-9-10-31(45)36(19-28)55-16-12-39(57)50-43(55)60/h2-10,19,21-22,32-33,47H,11-18,20,23-25H2,1H3,(H,49,58)(H,50,57,60)/t32-,33+/m0/s1.

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

6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 831.35 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[7-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).