methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

C31H34F3N5O5 — CID 170598640

About methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate

methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (PubChem CID 170598640) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
• PubChem CID: 170598640
• Molecular Formula: C31H34F3N5O5
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.25
• IUPAC Name: methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
• SMILES: COC(=O)C1(Cc2cnn3cc([C@@H](NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)nc3c2)C[C@@H](C(F)(F)F)CNC1=O
• InChI: InChI=1S/C31H34F3N5O5/c1-43-28(41)30(13-22(31(32,33)34)15-35-27(30)40)12-19-11-24-37-23(16-39(24)36-14-19)26(25(20-7-8-20)21-9-10-21)38-29(42)44-17-18-5-3-2-4-6-18/h2-6,11,14,16,20-22,25-26H,7-10,12-13,15,17H2,1H3,(H,35,40)(H,38,42)/t22-,26-,30?/m1/s1
• InChIKey: UGKRIPSZGGPEBC-VBOLWYJRSA-N
• XLogP: 4.53
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	4.53
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 (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?

The IUPAC name of methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate (CID 170598640) is methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate.

What is the SMILES notation for methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?

The canonical SMILES for methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is COC(=O)C1(Cc2cnn3cc([C@@H](NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)nc3c2)C[C@@H](C(F)(F)F)CNC1=O.

What is the InChIKey of methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?

The InChIKey is UGKRIPSZGGPEBC-VBOLWYJRSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-43-28(41)30(13-22(31(32,33)34)15-35-27(30)40)12-19-11-24-37-23(16-39(24)36-14-19)26(25(20-7-8-20)21-9-10-21)38-29(42)44-17-18-5-3-2-4-6-18/h2-6,11,14,16,20-22,25-26H,7-10,12-13,15,17H2,1H3,(H,35,40)(H,38,42)/t22-,26-,30?/m1/s1.

What are the key properties of methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate?

methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate has a molecular weight of 613.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate is sourced from PubChem (CID 170598640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).