3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

C29H33F5N6O3 — CID 166500361

About 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 166500361) has the molecular formula C29H33F5N6O3 and a molecular weight of 608.61 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 166500361
• Molecular Formula: C29H33F5N6O3
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.25
• IUPAC Name: 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
• SMILES: CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C29H33F5N6O3/c1-15(29(32,33)34)10-23(41)37-24(16-2-3-16)19-11-22-36-21(13-40(22)35-12-19)26(18-6-8-28(30,31)9-7-18)38-27(42)20-14-43-39-25(20)17-4-5-17/h11-18,24,26H,2-10H2,1H3,(H,37,41)(H,38,42)/t15?,24-,26+/m1/s1
• InChIKey: UOAONEIXEKGXSV-DAEQWJJKSA-N
• XLogP: 6.05
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (CID 166500361) is 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F.

What is the InChIKey of 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The InChIKey is UOAONEIXEKGXSV-DAEQWJJKSA-N. The full InChI is InChI=1S/C29H33F5N6O3/c1-15(29(32,33)34)10-23(41)37-24(16-2-3-16)19-11-22-36-21(13-40(22)35-12-19)26(18-6-8-28(30,31)9-7-18)38-27(42)20-14-43-39-25(20)17-4-5-17/h11-18,24,26H,2-10H2,1H3,(H,37,41)(H,38,42)/t15?,24-,26+/m1/s1.

What are the key properties of 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166500361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).