N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C45H49F3N12O3 — CID 176559677

About N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 176559677) has the molecular formula C45H49F3N12O3 and a molecular weight of 862.96 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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: N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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: 176559677
• Molecular Formula: C45H49F3N12O3
• Molecular Weight: 862.96 g/mol
• Exact Mass: 862.40
• IUPAC Name: N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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(N6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)NC3CC3)cnc12
• InChI: InChI=1S/C45H49F3N12O3/c1-49-35-22-40(55-60-38(24-51-42(35)60)44(63)53-28-6-7-28)59-16-13-31-30(3-2-4-36(31)59)33-9-5-27(23-50-33)25-56-15-14-39(45(47,48)26-56)58-19-17-57(18-20-58)37-11-8-29(21-32(37)46)52-34-10-12-41(61)54-43(34)62/h2-5,8-9,11,21-24,28,34,39,49,52H,6-7,10,12-20,25-26H2,1H3,(H,53,63)(H,54,61,62)
• InChIKey: ZXFWAGKPCAEEHN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 155.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.96
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 176559677) is N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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(N6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)NC3CC3)cnc12.

What is the InChIKey of N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 ZXFWAGKPCAEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N12O3/c1-49-35-22-40(55-60-38(24-51-42(35)60)44(63)53-28-6-7-28)59-16-13-31-30(3-2-4-36(31)59)33-9-5-27(23-50-33)25-56-15-14-39(45(47,48)26-56)58-19-17-57(18-20-58)37-11-8-29(21-32(37)46)52-34-10-12-41(61)54-43(34)62/h2-5,8-9,11,21-24,28,34,39,49,52H,6-7,10,12-20,25-26H2,1H3,(H,53,63)(H,54,61,62).

What are the key properties of N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 862.96 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[5-[[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-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 176559677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).