3-cyclopropyl-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-oxazole-4-carboxamide

C27H30F5N7O4 — CID 154642761

IUPAC3-cyclopropyl-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-oxazole-4-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C27H30F5N7O4/c1-42-13-19(38-11-20(27(30,31)32)35-25(38)41)16-8-21-34-18(10-39(21)33-9-16)23(15-4-6-26(28,29)7-5-15)36-24(40)17-12-43-37-22(17)14-2-3-14/h8-10,12,14-15,19-20,23H,2-7,11,13H2,1H3,(H,35,41)(H,36,40)/t19-,20+,23+/m1/s1
InChIKeyFWPJGSPAOYAOTA-QTEQDKRBSA-N
MW611.57 g/mol
LogP4.53
Rot. Bonds9

About 3-cyclopropyl-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-oxazole-4-carboxamide

3-cyclopropyl-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-oxazole-4-carboxamide (PubChem CID 154642761) has the molecular formula C27H30F5N7O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 3-cyclopropyl-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-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-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-oxazole-4-carboxamide
PubChem CID154642761
Molecular FormulaC27H30F5N7O4
Molecular Weight611.57 g/mol
Exact Mass611.23
IUPAC Name3-cyclopropyl-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-oxazole-4-carboxamide
SMILESCOC[C@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C27H30F5N7O4/c1-42-13-19(38-11-20(27(30,31)32)35-25(38)41)16-8-21-34-18(10-39(21)33-9-16)23(15-4-6-26(28,29)7-5-15)36-24(40)17-12-43-37-22(17)14-2-3-14/h8-10,12,14-15,19-20,23H,2-7,11,13H2,1H3,(H,35,41)(H,36,40)/t19-,20+,23+/m1/s1
InChIKeyFWPJGSPAOYAOTA-QTEQDKRBSA-N
XLogP4.53
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-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-oxazole-4-carboxamide with MolForge

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Related Compounds

IL-17A inhibitor 2
CID 154642705
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]-4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 154642758
IL-17A inhibitor 1
CID 154642729
N-[6-[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118537152
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-3-methyl-4-isoxazole-carboxamide
CID 118538740
(4S)-1-[(1S)-1-[2-[(S)-(4,4-difluorocyclohexyl)-[(5-methyl-1,2-oxazol-3-yl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 177644325
US12252491, Example 2
CID 154642690
4-cyclopropyl-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 154642716
US12252491, Example 15
CID 154984031
US12252491, Example 1
CID 154984034
US12252491, Example 5
CID 154984037
US12252491, Example 14
CID 154984039

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-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-oxazole-4-carboxamide?
The IUPAC name of 3-cyclopropyl-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-oxazole-4-carboxamide (CID 154642761) is 3-cyclopropyl-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-oxazole-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-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-oxazole-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-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-oxazole-4-carboxamide is COC[C@H](c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of 3-cyclopropyl-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-oxazole-4-carboxamide?
The InChIKey is FWPJGSPAOYAOTA-QTEQDKRBSA-N. The full InChI is InChI=1S/C27H30F5N7O4/c1-42-13-19(38-11-20(27(30,31)32)35-25(38)41)16-8-21-34-18(10-39(21)33-9-16)23(15-4-6-26(28,29)7-5-15)36-24(40)17-12-43-37-22(17)14-2-3-14/h8-10,12,14-15,19-20,23H,2-7,11,13H2,1H3,(H,35,41)(H,36,40)/t19-,20+,23+/m1/s1.
What are the key properties of 3-cyclopropyl-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-oxazole-4-carboxamide?
3-cyclopropyl-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-oxazole-4-carboxamide has a molecular weight of 611.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-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-oxazole-4-carboxamide is sourced from PubChem (CID 154642761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).