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

C28H33F5N6O3 — CID 170032862

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

N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 170032862) has the molecular formula C28H33F5N6O3 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 170032862
• Molecular Formula: C28H33F5N6O3
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide
• SMILES: CCc1oncc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F5N6O3/c1-2-21-19(14-35-42-21)26(41)38-25(17-6-9-27(29,30)10-7-17)20-15-39-22(36-20)12-18(13-34-39)24(16-4-3-5-16)37-23(40)8-11-28(31,32)33/h12-17,24-25H,2-11H2,1H3,(H,37,40)(H,38,41)/t24-,25+/m1/s1
• InChIKey: TYTCSQXUFPDBNK-RPBOFIJWSA-N
• XLogP: 5.88
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide (CID 170032862) is N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide is CCc1oncc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CCC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is TYTCSQXUFPDBNK-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H33F5N6O3/c1-2-21-19(14-35-42-21)26(41)38-25(17-6-9-27(29,30)10-7-17)20-15-39-22(36-20)12-18(13-34-39)24(16-4-3-5-16)37-23(40)8-11-28(31,32)33/h12-17,24-25H,2-11H2,1H3,(H,37,40)(H,38,41)/t24-,25+/m1/s1.

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

N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170032862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).