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

C23H25F5N8O4 — CID 167221508

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3cnon3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C23H25F5N8O4/c1-39-11-16(35-10-17(23(26,27)28)32-21(35)38)13-6-18-31-15(9-36(18)29-7-13)19(12-2-4-22(24,25)5-3-12)33-20(37)14-8-30-40-34-14/h6-9,12,16-17,19H,2-5,10-11H2,1H3,(H,32,38)(H,33,37)/t16-,17+,19+/m1/s1
InChIKeyUSSIDXOWGPLKQM-AOIWGVFYSA-N
MW572.50 g/mol
LogP3.05
Rot. Bonds8

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167221508) has the molecular formula C23H25F5N8O4 and a molecular weight of 572.50 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID167221508
Molecular FormulaC23H25F5N8O4
Molecular Weight572.50 g/mol
Exact Mass572.19
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3cnon3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C23H25F5N8O4/c1-39-11-16(35-10-17(23(26,27)28)32-21(35)38)13-6-18-31-15(9-36(18)29-7-13)19(12-2-4-22(24,25)5-3-12)33-20(37)14-8-30-40-34-14/h6-9,12,16-17,19H,2-5,10-11H2,1H3,(H,32,38)(H,33,37)/t16-,17+,19+/m1/s1
InChIKeyUSSIDXOWGPLKQM-AOIWGVFYSA-N
XLogP3.05
TPSA139.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-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-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 167221508) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is COC[C@H](c1cnn2cc([C@@H](NC(=O)c3cnon3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is USSIDXOWGPLKQM-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H25F5N8O4/c1-39-11-16(35-10-17(23(26,27)28)32-21(35)38)13-6-18-31-15(9-36(18)29-7-13)19(12-2-4-22(24,25)5-3-12)33-20(37)14-8-30-40-34-14/h6-9,12,16-17,19H,2-5,10-11H2,1H3,(H,32,38)(H,33,37)/t16-,17+,19+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 572.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167221508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).