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

C23H25F5N6O4 — CID 157030439

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C23H25F5N6O4/c1-12-19(38-11-29-12)21(37)33-18(13-2-5-22(24,25)6-3-13)15-10-34-16(31-15)8-14(9-30-34)20(36)32-17(35)4-7-23(26,27)28/h8-11,13,18,20,36H,2-7H2,1H3,(H,32,35)(H,33,37)/t18-,20+/m0/s1
InChIKeyZEFNPHGLUWIJJT-AZUAARDMSA-N
MW544.48 g/mol
LogP3.77
Rot. Bonds8

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 157030439) has the molecular formula C23H25F5N6O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID157030439
Molecular FormulaC23H25F5N6O4
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C23H25F5N6O4/c1-12-19(38-11-29-12)21(37)33-18(13-2-5-22(24,25)6-3-13)15-10-34-16(31-15)8-14(9-30-34)20(36)32-17(35)4-7-23(26,27)28/h8-11,13,18,20,36H,2-7H2,1H3,(H,32,35)(H,33,37)/t18-,20+/m0/s1
InChIKeyZEFNPHGLUWIJJT-AZUAARDMSA-N
XLogP3.77
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-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 N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 157030439) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is ZEFNPHGLUWIJJT-AZUAARDMSA-N. The full InChI is InChI=1S/C23H25F5N6O4/c1-12-19(38-11-29-12)21(37)33-18(13-2-5-22(24,25)6-3-13)15-10-34-16(31-15)8-14(9-30-34)20(36)32-17(35)4-7-23(26,27)28/h8-11,13,18,20,36H,2-7H2,1H3,(H,32,35)(H,33,37)/t18-,20+/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 157030439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).