N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide

C28H33F4N7O4 — CID 167245730

About N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167245730) has the molecular formula C28H33F4N7O4 and a molecular weight of 607.61 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 167245730
• Molecular Formula: C28H33F4N7O4
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.25
• IUPAC Name: N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: C[C@@H](O)c1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F4N7O4/c1-14(40)22-25(38-43-37-22)26(42)36-24(17-4-6-27(29,30)7-5-17)19-13-39-20(34-19)9-18(12-33-39)23(16-2-3-16)35-21(41)8-15-10-28(31,32)11-15/h9,12-17,23-24,40H,2-8,10-11H2,1H3,(H,35,41)(H,36,42)/t14-,23?,24+/m1/s1
• InChIKey: TTXWXUMIXIRGOT-GJENDKEBSA-N
• XLogP: 4.46
• TPSA: 147.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide (CID 167245730) is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide is C[C@@H](O)c1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is TTXWXUMIXIRGOT-GJENDKEBSA-N. The full InChI is InChI=1S/C28H33F4N7O4/c1-14(40)22-25(38-43-37-22)26(42)36-24(17-4-6-27(29,30)7-5-17)19-13-39-20(34-19)9-18(12-33-39)23(16-2-3-16)35-21(41)8-15-10-28(31,32)11-15/h9,12-17,23-24,40H,2-8,10-11H2,1H3,(H,35,41)(H,36,42)/t14-,23?,24+/m1/s1.

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

N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 607.61 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167245730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).