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

C27H31F5N6O3 — CID 166499903

IUPAC3-[(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
SMILESCCc1c([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)noc1C(N)=O
InChIInChI=1S/C27H31F5N6O3/c1-2-17-23(37-41-24(17)25(33)40)21(14-5-8-26(28,29)9-6-14)18-13-38-19(35-18)11-16(12-34-38)22(15-3-4-15)36-20(39)7-10-27(30,31)32/h11-15,21-22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t21-,22+/m0/s1
InChIKeyHMVRPIIOJGNXGK-FCHUYYIVSA-N
MW582.57 g/mol
LogP5.25
Rot. Bonds10

About 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

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 (PubChem CID 166499903) has the molecular formula C27H31F5N6O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID166499903
Molecular FormulaC27H31F5N6O3
Molecular Weight582.57 g/mol
Exact Mass582.24
IUPAC Name3-[(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
SMILESCCc1c([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)noc1C(N)=O
InChIInChI=1S/C27H31F5N6O3/c1-2-17-23(37-41-24(17)25(33)40)21(14-5-8-26(28,29)9-6-14)18-13-38-19(35-18)11-16(12-34-38)22(15-3-4-15)36-20(39)7-10-27(30,31)32/h11-15,21-22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t21-,22+/m0/s1
InChIKeyHMVRPIIOJGNXGK-FCHUYYIVSA-N
XLogP5.25
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)noc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is HMVRPIIOJGNXGK-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H31F5N6O3/c1-2-17-23(37-41-24(17)25(33)40)21(14-5-8-26(28,29)9-6-14)18-13-38-19(35-18)11-16(12-34-38)22(15-3-4-15)36-20(39)7-10-27(30,31)32/h11-15,21-22H,2-10H2,1H3,(H2,33,40)(H,36,39)/t21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.57 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166499903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).