methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

C21H25F4N5O3 — CID 170598581

About methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170598581) has the molecular formula C21H25F4N5O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• PubChem CID: 170598581
• Molecular Formula: C21H25F4N5O3
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.19
• IUPAC Name: methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• SMILES: COC(=O)[C@@]1(Cc2ccc3nc(C(N)C4CCCC(F)(F)C4)cn3n2)CC(F)(F)CNC1=O
• InChI: InChI=1S/C21H25F4N5O3/c1-33-18(32)19(10-21(24,25)11-27-17(19)31)8-13-4-5-15-28-14(9-30(15)29-13)16(26)12-3-2-6-20(22,23)7-12/h4-5,9,12,16H,2-3,6-8,10-11,26H2,1H3,(H,27,31)/t12?,16?,19-/m0/s1
• InChIKey: CMAWYMCFHHMKMK-ZXNWCJJNSA-N
• XLogP: 2.41
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170598581) is methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is COC(=O)[C@@]1(Cc2ccc3nc(C(N)C4CCCC(F)(F)C4)cn3n2)CC(F)(F)CNC1=O.

What is the InChIKey of methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The InChIKey is CMAWYMCFHHMKMK-ZXNWCJJNSA-N. The full InChI is InChI=1S/C21H25F4N5O3/c1-33-18(32)19(10-21(24,25)11-27-17(19)31)8-13-4-5-15-28-14(9-30(15)29-13)16(26)12-3-2-6-20(22,23)7-12/h4-5,9,12,16H,2-3,6-8,10-11,26H2,1H3,(H,27,31)/t12?,16?,19-/m0/s1.

What are the key properties of methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[2-[amino-(3,3-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).