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

C26H29F5N6O3 — CID 166500207

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

2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 166500207) has the molecular formula C26H29F5N6O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 166500207
• Molecular Formula: C26H29F5N6O3
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)oc1C(N)=O
• InChI: InChI=1S/C26H29F5N6O3/c1-13-22(23(32)39)40-24(34-13)20(14-4-7-25(27,28)8-5-14)17-12-37-18(35-17)10-16(11-33-37)21(15-2-3-15)36-19(38)6-9-26(29,30)31/h10-12,14-15,20-21H,2-9H2,1H3,(H2,32,39)(H,36,38)/t20-,21+/m0/s1
• InChIKey: ACIJQVIZRULYCK-LEWJYISDSA-N
• XLogP: 4.99
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 166500207) is 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)oc1C(N)=O.

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

The InChIKey is ACIJQVIZRULYCK-LEWJYISDSA-N. The full InChI is InChI=1S/C26H29F5N6O3/c1-13-22(23(32)39)40-24(34-13)20(14-4-7-25(27,28)8-5-14)17-12-37-18(35-17)10-16(11-33-37)21(15-2-3-15)36-19(38)6-9-26(29,30)31/h10-12,14-15,20-21H,2-9H2,1H3,(H2,32,39)(H,36,38)/t20-,21+/m0/s1.

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

2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 166500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).