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

C23H22F8N8O3 — CID 154984104

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1CC(F)(F)F
InChIInChI=1S/C23H22F8N8O3/c24-21(25)3-1-12(2-4-21)17(35-19(40)18-13(36-42-37-18)6-22(26,27)28)14-9-39-16(33-14)5-11(7-32-39)8-38-10-15(23(29,30)31)34-20(38)41/h5,7,9,12,15,17H,1-4,6,8,10H2,(H,34,41)(H,35,40)/t15-,17-/m0/s1
InChIKeyHKBGLICAQFZVDN-RDJZCZTQSA-N
MW610.47 g/mol
LogP3.97
Rot. Bonds7

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 154984104) has the molecular formula C23H22F8N8O3 and a molecular weight of 610.47 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
PubChem CID154984104
Molecular FormulaC23H22F8N8O3
Molecular Weight610.47 g/mol
Exact Mass610.17
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1CC(F)(F)F
InChIInChI=1S/C23H22F8N8O3/c24-21(25)3-1-12(2-4-21)17(35-19(40)18-13(36-42-37-18)6-22(26,27)28)14-9-39-16(33-14)5-11(7-32-39)8-38-10-15(23(29,30)31)34-20(38)41/h5,7,9,12,15,17H,1-4,6,8,10H2,(H,34,41)(H,35,40)/t15-,17-/m0/s1
InChIKeyHKBGLICAQFZVDN-RDJZCZTQSA-N
XLogP3.97
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-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-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide (CID 154984104) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide is O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1CC(F)(F)F.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is HKBGLICAQFZVDN-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H22F8N8O3/c24-21(25)3-1-12(2-4-21)17(35-19(40)18-13(36-42-37-18)6-22(26,27)28)14-9-39-16(33-14)5-11(7-32-39)8-38-10-15(23(29,30)31)34-20(38)41/h5,7,9,12,15,17H,1-4,6,8,10H2,(H,34,41)(H,35,40)/t15-,17-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 610.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 154984104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).