N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide

C27H32F5N7O4 — CID 167404128

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167404128) has the molecular formula C27H32F5N7O4 and a molecular weight of 613.59 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 167404128
• Molecular Formula: C27H32F5N7O4
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide
• SMILES: CC(C)Oc1nonc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H32F5N7O4/c1-14(2)42-25-23(37-43-38-25)24(41)36-22(16-5-8-26(28,29)9-6-16)18-13-39-19(34-18)11-17(12-33-39)21(15-3-4-15)35-20(40)7-10-27(30,31)32/h11-16,21-22H,3-10H2,1-2H3,(H,35,40)(H,36,41)/t21-,22+/m1/s1
• InChIKey: CUAHSRYOHDUQLF-YADHBBJMSA-N
• XLogP: 5.11
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide (CID 167404128) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide is CC(C)Oc1nonc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is CUAHSRYOHDUQLF-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32F5N7O4/c1-14(2)42-25-23(37-43-38-25)24(41)36-22(16-5-8-26(28,29)9-6-16)18-13-39-19(34-18)11-17(12-33-39)21(15-3-4-15)35-20(40)7-10-27(30,31)32/h11-16,21-22H,3-10H2,1-2H3,(H,35,40)(H,36,41)/t21-,22+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 613.59 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167404128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).