6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C44H50ClF3N12O4 — CID 176559101

About 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559101) has the molecular formula C44H50ClF3N12O4 and a molecular weight of 903.41 g/mol. Its IUPAC name is 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559101
• Molecular Formula: C44H50ClF3N12O4
• Molecular Weight: 903.41 g/mol
• Exact Mass: 902.37
• IUPAC Name: 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4CCC(N5CC(CN6CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3F)cnc12
• InChI: InChI=1S/C44H50ClF3N12O4/c1-49-33-19-38(53-60-36(20-50-40(33)60)41(62)51-32-18-31(32)46)58-11-7-29-28(3-2-4-34(29)58)24-55-10-8-37(44(47,48)25-55)57-22-26(23-57)21-54-13-15-56(16-14-54)42(63)27-5-6-30(45)35(17-27)59-12-9-39(61)52-43(59)64/h2-6,17,19-20,26,31-32,37,49H,7-16,18,21-25H2,1H3,(H,51,62)(H,52,61,64)
• InChIKey: SIFNSTQNRYRLAA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 154.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.41
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559101) is 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4CCC(N5CC(CN6CCN(C(=O)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C5)C(F)(F)C4)cccc32)nn2c(C(=O)NC3CC3F)cnc12.

What is the InChIKey of 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is SIFNSTQNRYRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClF3N12O4/c1-49-33-19-38(53-60-36(20-50-40(33)60)41(62)51-32-18-31(32)46)58-11-7-29-28(3-2-4-34(29)58)24-55-10-8-37(44(47,48)25-55)57-22-26(23-57)21-54-13-15-56(16-14-54)42(63)27-5-6-30(45)35(17-27)59-12-9-39(61)52-43(59)64/h2-6,17,19-20,26,31-32,37,49H,7-16,18,21-25H2,1H3,(H,51,62)(H,52,61,64).

What are the key properties of 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 903.41 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[3-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]azetidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).