6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C43H47ClF2N12O3 — CID 176559453

About 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559453) has the molecular formula C43H47ClF2N12O3 and a molecular weight of 853.38 g/mol. Its IUPAC name is 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559453
• Molecular Formula: C43H47ClF2N12O3
• Molecular Weight: 853.38 g/mol
• Exact Mass: 852.36
• IUPAC Name: 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(CN5CCC(N6CCC(N(C)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(N)=O)cnc12
• InChI: InChI=1S/C43H47ClF2N12O3/c1-48-33-21-38(52-58-36(40(47)60)23-50-41(33)58)56-18-12-30-29(4-3-5-34(30)56)32-9-6-26(22-49-32)24-54-15-13-37(43(45,46)25-54)55-16-10-27(11-17-55)53(2)28-7-8-31(44)35(20-28)57-19-14-39(59)51-42(57)61/h3-9,20-23,27,37,48H,10-19,24-25H2,1-2H3,(H2,47,60)(H,51,59,61)
• InChIKey: NKUZMPJRYOEGNC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.38
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559453) is 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-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-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(CN5CCC(N6CCC(N(C)c7ccc(Cl)c(N8CCC(=O)NC8=O)c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(N)=O)cnc12.

What is the InChIKey of 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NKUZMPJRYOEGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClF2N12O3/c1-48-33-21-38(52-58-36(40(47)60)23-50-41(33)58)56-18-12-30-29(4-3-5-34(30)56)32-9-6-26(22-49-32)24-54-15-13-37(43(45,46)25-54)55-16-10-27(11-17-55)53(2)28-7-8-31(44)35(20-28)57-19-14-39(59)51-42(57)61/h3-9,20-23,27,37,48H,10-19,24-25H2,1-2H3,(H2,47,60)(H,51,59,61).

What are the key properties of 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 853.38 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-N-methylanilino]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).