4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C28H33F3N8O6 — CID 177369725

About 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177369725) has the molecular formula C28H33F3N8O6 and a molecular weight of 634.62 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177369725
• Molecular Formula: C28H33F3N8O6
• Molecular Weight: 634.62 g/mol
• Exact Mass: 634.25
• IUPAC Name: 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: COC[C@H](c1cnn2cc(C(NC(=O)c3nonc3C3CC3)C3CCC4(CC3)OCCO4)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C28H33F3N8O6/c1-42-14-19(38-13-20(28(29,30)31)34-26(38)41)17-10-21-33-18(12-39(21)32-11-17)22(16-4-6-27(7-5-16)43-8-9-44-27)35-25(40)24-23(15-2-3-15)36-45-37-24/h10-12,15-16,19-20,22H,2-9,13-14H2,1H3,(H,34,41)(H,35,40)/t19-,20+,22?/m1/s1
• InChIKey: ALPKCRFZQUPFHU-MFCMXAAESA-N
• XLogP: 3.04
• TPSA: 158.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 177369725) is 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is COC[C@H](c1cnn2cc(C(NC(=O)c3nonc3C3CC3)C3CCC4(CC3)OCCO4)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.

What is the InChIKey of 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is ALPKCRFZQUPFHU-MFCMXAAESA-N. The full InChI is InChI=1S/C28H33F3N8O6/c1-42-14-19(38-13-20(28(29,30)31)34-26(38)41)17-10-21-33-18(12-39(21)32-11-17)22(16-4-6-27(7-5-16)43-8-9-44-27)35-25(40)24-23(15-2-3-15)36-45-37-24/h10-12,15-16,19-20,22H,2-9,13-14H2,1H3,(H,34,41)(H,35,40)/t19-,20+,22?/m1/s1.

What are the key properties of 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 634.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[1,4-dioxaspiro[4.5]decan-8-yl-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177369725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).