methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate

C21H27F2N5O3 — CID 170340307

About methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate

methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate (PubChem CID 170340307) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
• PubChem CID: 170340307
• Molecular Formula: C21H27F2N5O3
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.21
• IUPAC Name: methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCC(F)(F)CC4)cn3n2)CCCNC1=O
• InChI: InChI=1S/C21H27F2N5O3/c1-31-19(30)20(7-2-10-25-18(20)29)11-14-3-4-16-26-15(12-28(16)27-14)17(24)13-5-8-21(22,23)9-6-13/h3-4,12-13,17H,2,5-11,24H2,1H3,(H,25,29)/t17-,20-/m0/s1
• InChIKey: AEVJLMVRARYDPC-PXNSSMCTSA-N
• XLogP: 2.17
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.17
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-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate (CID 170340307) is methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate is COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCC(F)(F)CC4)cn3n2)CCCNC1=O.

What is the InChIKey of methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?

The InChIKey is AEVJLMVRARYDPC-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-31-19(30)20(7-2-10-25-18(20)29)11-14-3-4-16-26-15(12-28(16)27-14)17(24)13-5-8-21(22,23)9-6-13/h3-4,12-13,17H,2,5-11,24H2,1H3,(H,25,29)/t17-,20-/m0/s1.

What are the key properties of methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate?

methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.17, 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-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).