methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

C22H27F4N5O4 — CID 170598599

About methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170598599) has the molecular formula C22H27F4N5O4 and a molecular weight of 501.48 g/mol. Its IUPAC name is methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• PubChem CID: 170598599
• Molecular Formula: C22H27F4N5O4
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.20
• IUPAC Name: methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• SMILES: COC(=O)C1(Cc2nn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3cc2OC)CC(F)(F)CNC1=O
• InChI: InChI=1S/C22H27F4N5O4/c1-34-15-7-16-29-14(17(27)12-3-5-21(23,24)6-4-12)9-31(16)30-13(15)8-20(19(33)35-2)10-22(25,26)11-28-18(20)32/h7,9,12,17H,3-6,8,10-11,27H2,1-2H3,(H,28,32)/t17-,20?/m0/s1
• InChIKey: OPSOUACBITUQJN-DIMJTDRSSA-N
• XLogP: 2.42
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170598599) is methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is COC(=O)C1(Cc2nn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3cc2OC)CC(F)(F)CNC1=O.

What is the InChIKey of methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The InChIKey is OPSOUACBITUQJN-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H27F4N5O4/c1-34-15-7-16-29-14(17(27)12-3-5-21(23,24)6-4-12)9-31(16)30-13(15)8-20(19(33)35-2)10-22(25,26)11-28-18(20)32/h7,9,12,17H,3-6,8,10-11,27H2,1-2H3,(H,28,32)/t17-,20?/m0/s1.

What are the key properties of methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 501.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170598599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).