6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C42H39ClF3N9O4 — CID 176559740

About 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559740) has the molecular formula C42H39ClF3N9O4 and a molecular weight of 826.28 g/mol. Its IUPAC name is 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559740
• Molecular Formula: C42H39ClF3N9O4
• Molecular Weight: 826.28 g/mol
• Exact Mass: 825.28
• IUPAC Name: 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(-c2ccc(-c3ccc(CN4CC5(CCN(C(=O)c6ccc(Cl)c(C7CCC(=O)NC7=O)c6)CC5(F)F)C4)cn3)cc2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C42H39ClF3N9O4/c1-47-34-16-32(52-55-35(18-49-37(34)55)39(58)50-33-15-30(33)44)25-5-3-24(4-6-25)31-10-2-23(17-48-31)19-53-20-41(21-53)12-13-54(22-42(41,45)46)40(59)26-7-9-29(43)28(14-26)27-8-11-36(56)51-38(27)57/h2-7,9-10,14,16-18,27,30,33,47H,8,11-13,15,19-22H2,1H3,(H,50,58)(H,51,56,57)/t27?,30-,33+/m0/s1
• InChIKey: HWIHQRXGIWAGOT-XIJXWLSKSA-N
• XLogP: 5.50
• TPSA: 153.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.28
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559740) is 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2ccc(-c3ccc(CN4CC5(CCN(C(=O)c6ccc(Cl)c(C7CCC(=O)NC7=O)c6)CC5(F)F)C4)cn3)cc2)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is HWIHQRXGIWAGOT-XIJXWLSKSA-N. The full InChI is InChI=1S/C42H39ClF3N9O4/c1-47-34-16-32(52-55-35(18-49-37(34)55)39(58)50-33-15-30(33)44)25-5-3-24(4-6-25)31-10-2-23(17-48-31)19-53-20-41(21-53)12-13-54(22-42(41,45)46)40(59)26-7-9-29(43)28(14-26)27-8-11-36(56)51-38(27)57/h2-7,9-10,14,16-18,27,30,33,47H,8,11-13,15,19-22H2,1H3,(H,50,58)(H,51,56,57)/t27?,30-,33+/m0/s1.

What are the key properties of 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 826.28 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]phenyl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).