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

C27H30F6N6O4 — CID 166500259

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1OCCF
InChIInChI=1S/C27H30F6N6O4/c28-9-10-42-24-22(25(34)41)38-43-23(24)20(14-3-6-26(29,30)7-4-14)17-13-39-18(36-17)11-16(12-35-39)21(15-1-2-15)37-19(40)5-8-27(31,32)33/h11-15,20-21H,1-10H2,(H2,34,41)(H,37,40)/t20-,21+/m0/s1
InChIKeyVJWXLRMGDDACPY-LEWJYISDSA-N
MW616.56 g/mol
LogP5.03
Rot. Bonds12

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

5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide (PubChem CID 166500259) has the molecular formula C27H30F6N6O4 and a molecular weight of 616.56 g/mol. Its IUPAC name is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide
PubChem CID166500259
Molecular FormulaC27H30F6N6O4
Molecular Weight616.56 g/mol
Exact Mass616.22
IUPAC Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1OCCF
InChIInChI=1S/C27H30F6N6O4/c28-9-10-42-24-22(25(34)41)38-43-23(24)20(14-3-6-26(29,30)7-4-14)17-13-39-18(36-17)11-16(12-35-39)21(15-1-2-15)37-19(40)5-8-27(31,32)33/h11-15,20-21H,1-10H2,(H2,34,41)(H,37,40)/t20-,21+/m0/s1
InChIKeyVJWXLRMGDDACPY-LEWJYISDSA-N
XLogP5.03
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

cyclopropane;N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;4-methoxy-N-methyl-1,2-oxazole-3-carboxamide
CID 157030557
N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide
CID 157031038
(4S)-1-[(1S)-1-[2-[(1S)-3-(3-cyclopropyl-1,2-oxazol-4-yl)-1-(4,4-difluorocyclohexyl)-3-oxopropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 164104721
5-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
CID 164703506
3-(cyclopropylmethyl)-5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
CID 166499877
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2-oxazole-3-carboxamide
CID 166499902
3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethyl-1,2-oxazole-5-carboxamide
CID 166499903
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(2,2-difluoroethoxy)-1,2-oxazole-4-carboxamide
CID 166499910
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethoxy-1,2-oxazole-3-carboxamide
CID 166499930
5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 166499944
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
CID 166499970
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-ethoxy-1,2-oxazole-4-carboxamide
CID 166499977

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide (CID 166500259) is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide is NC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1OCCF.
What is the InChIKey of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide?
The InChIKey is VJWXLRMGDDACPY-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30F6N6O4/c28-9-10-42-24-22(25(34)41)38-43-23(24)20(14-3-6-26(29,30)7-4-14)17-13-39-18(36-17)11-16(12-35-39)21(15-1-2-15)37-19(40)5-8-27(31,32)33/h11-15,20-21H,1-10H2,(H2,34,41)(H,37,40)/t20-,21+/m0/s1.
What are the key properties of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide?
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide has a molecular weight of 616.56 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-fluoroethoxy)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166500259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).