6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C42H39ClFN9O3 — CID 176558512

About 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558512) has the molecular formula C42H39ClFN9O3 and a molecular weight of 772.29 g/mol. Its IUPAC name is 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-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-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558512
• Molecular Formula: C42H39ClFN9O3
• Molecular Weight: 772.29 g/mol
• Exact Mass: 771.28
• IUPAC Name: 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(N5CCC(C#Cc6ccc(Cl)c(C7CCC(=O)NC7=O)c6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C42H39ClFN9O3/c1-45-35-21-38(50-53-37(23-47-40(35)53)42(56)48-34-20-32(34)44)52-18-15-28-27(3-2-4-36(28)52)33-11-8-26(22-46-33)51-16-13-24(14-17-51)5-6-25-7-10-31(43)30(19-25)29-9-12-39(54)49-41(29)55/h2-4,7-8,10-11,19,21-24,29,32,34,45H,9,12-18,20H2,1H3,(H,48,56)(H,49,54,55)/t29?,32-,34+/m0/s1
• InChIKey: UYCZHCUZRVOOFS-FKCYBIBXSA-N
• XLogP: 5.81
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.29
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-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-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558512) is 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-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-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-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-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(N5CCC(C#Cc6ccc(Cl)c(C7CCC(=O)NC7=O)c6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is UYCZHCUZRVOOFS-FKCYBIBXSA-N. The full InChI is InChI=1S/C42H39ClFN9O3/c1-45-35-21-38(50-53-37(23-47-40(35)53)42(56)48-34-20-32(34)44)52-18-15-28-27(3-2-4-36(28)52)33-11-8-26(22-46-33)51-16-13-24(14-17-51)5-6-25-7-10-31(43)30(19-25)29-9-12-39(54)49-41(29)55/h2-4,7-8,10-11,19,21-24,29,32,34,45H,9,12-18,20H2,1H3,(H,48,56)(H,49,54,55)/t29?,32-,34+/m0/s1.

What are the key properties of 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 772.29 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[4-[2-[4-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]ethynyl]piperidin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).