N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide

C28H31F5N8O5 — CID 174354651

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3nonc3OC3(C)CCC3)C3CCC(F)(F)CC3)nc2c1)N1CC(C(F)(F)F)=NC1=O
InChIInChI=1S/C28H31F5N8O5/c1-26(6-3-7-26)45-24-22(38-46-39-24)23(42)37-21(15-4-8-27(29,30)9-5-15)17-12-41-20(35-17)10-16(11-34-41)18(14-44-2)40-13-19(28(31,32)33)36-25(40)43/h10-12,15,18,21H,3-9,13-14H2,1-2H3,(H,37,42)/t18-,21+/m1/s1
InChIKeyXCPRLRUQAWLYMS-NQIIRXRSSA-N
MW654.60 g/mol
LogP4.86
Rot. Bonds10

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide (PubChem CID 174354651) has the molecular formula C28H31F5N8O5 and a molecular weight of 654.60 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide
PubChem CID174354651
Molecular FormulaC28H31F5N8O5
Molecular Weight654.60 g/mol
Exact Mass654.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3nonc3OC3(C)CCC3)C3CCC(F)(F)CC3)nc2c1)N1CC(C(F)(F)F)=NC1=O
InChIInChI=1S/C28H31F5N8O5/c1-26(6-3-7-26)45-24-22(38-46-39-24)23(42)37-21(15-4-8-27(29,30)9-5-15)17-12-41-20(35-17)10-16(11-34-41)18(14-44-2)40-13-19(28(31,32)33)36-25(40)43/h10-12,15,18,21H,3-9,13-14H2,1-2H3,(H,37,42)/t18-,21+/m1/s1
InChIKeyXCPRLRUQAWLYMS-NQIIRXRSSA-N
XLogP4.86
TPSA149.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide (CID 174354651) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide is COC[C@H](c1cnn2cc([C@@H](NC(=O)c3nonc3OC3(C)CCC3)C3CCC(F)(F)CC3)nc2c1)N1CC(C(F)(F)F)=NC1=O.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is XCPRLRUQAWLYMS-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H31F5N8O5/c1-26(6-3-7-26)45-24-22(38-46-39-24)23(42)37-21(15-4-8-27(29,30)9-5-15)17-12-41-20(35-17)10-16(11-34-41)18(14-44-2)40-13-19(28(31,32)33)36-25(40)43/h10-12,15,18,21H,3-9,13-14H2,1-2H3,(H,37,42)/t18-,21+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 654.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[2-oxo-5-(trifluoromethyl)-4H-imidazol-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1-methylcyclobutyl)oxy-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 174354651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).