6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C43H44ClF3N10O4 — CID 176559152

About 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559152) has the molecular formula C43H44ClF3N10O4 and a molecular weight of 857.34 g/mol. Its IUPAC name is 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559152
• Molecular Formula: C43H44ClF3N10O4
• Molecular Weight: 857.34 g/mol
• Exact Mass: 856.32
• IUPAC Name: 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(OC5CCC6(CC5)CCN(C(c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)C(F)(F)F)CC6)cn4)cccc32)nn2c(C(N)=O)cnc12
• InChI: InChI=1S/C43H44ClF3N10O4/c1-49-32-22-36(53-57-35(39(48)59)24-51-40(32)57)55-17-11-29-28(3-2-4-33(29)55)31-8-6-27(23-50-31)61-26-9-13-42(14-10-26)15-19-54(20-16-42)38(43(45,46)47)25-5-7-30(44)34(21-25)56-18-12-37(58)52-41(56)60/h2-8,21-24,26,38,49H,9-20H2,1H3,(H2,48,59)(H,52,58,60)
• InChIKey: FOXZTDVAKLJJMD-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 163.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.34
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559152) is 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(OC5CCC6(CC5)CCN(C(c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)C(F)(F)F)CC6)cn4)cccc32)nn2c(C(N)=O)cnc12.

What is the InChIKey of 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is FOXZTDVAKLJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClF3N10O4/c1-49-32-22-36(53-57-35(39(48)59)24-51-40(32)57)55-17-11-29-28(3-2-4-33(29)55)31-8-6-27(23-50-31)61-26-9-13-42(14-10-26)15-19-54(20-16-42)38(43(45,46)47)25-5-7-30(44)34(21-25)56-18-12-37(58)52-41(56)60/h2-8,21-24,26,38,49H,9-20H2,1H3,(H2,48,59)(H,52,58,60).

What are the key properties of 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 857.34 g/mol, XLogP of 7.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[3-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-2,2,2-trifluoroethyl]-3-azaspiro[5.5]undecan-9-yl]oxy]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).